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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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_230-b060d4b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_230-b060d4b8/inputs/seq.fa: 2 curr_seq: _CCCUGCCCCCCUUCCUCUCCU_ curr_seq: _AGGAGAGGAAGGGGGGCAGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCUGCCCCCCUUCCUCUCCU chainId: B, chainSeq: AGGAGAGGAAGGGGGGCAGGG 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: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 656.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101979 (E_RNA) where: Base-Base interactions energy: -6.383 where: short stacking energy: -6.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -370.629885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.629885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.235900 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -92.591 Base-Backbone interact. energy: -0.326 local terms energy: -116.503818 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 10.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -355.897814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.897814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.176189 (E_RNA) where: Base-Base interactions energy: -255.170 where: short stacking energy: -90.303 Base-Backbone interact. energy: -0.244 local terms energy: -116.306726 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 15.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -451.370911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.370911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.796581 (E_RNA) where: Base-Base interactions energy: -339.869 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.108 local terms energy: -124.555273 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -330.232225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.232225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.874527 (E_RNA) where: Base-Base interactions energy: -243.926 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.151 local terms energy: -98.798063 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -353.332365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.332365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.959629 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -106.846 Base-Backbone interact. energy: -0.256 local terms energy: -112.495651 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 15.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -317.303246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.303246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.348497 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -78.155 Base-Backbone interact. energy: 1.771 local terms energy: -79.161890 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: 1.864 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 11.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -373.263421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.263421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.292071 (E_RNA) where: Base-Base interactions energy: -291.026 where: short stacking energy: -106.803 Base-Backbone interact. energy: -1.057 local terms energy: -95.208472 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 14.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -281.768641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.768641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.635603 (E_RNA) where: Base-Base interactions energy: -214.821 where: short stacking energy: -81.662 Base-Backbone interact. energy: -0.141 local terms energy: -93.938408 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 25.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -298.453616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.453616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.749348 (E_RNA) where: Base-Base interactions energy: -228.799 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.352 local terms energy: -86.598570 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -2.806 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 17.296 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -319.347464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.347464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.970525 (E_RNA) where: Base-Base interactions energy: -230.733 where: short stacking energy: -83.836 Base-Backbone interact. energy: -1.184 local terms energy: -104.053745 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 16.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -408.600652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.600652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.503618 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -101.478 Base-Backbone interact. energy: 0.191 local terms energy: -117.252246 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -485.484658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.484658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.096574 (E_RNA) where: Base-Base interactions energy: -356.083 where: short stacking energy: -120.184 Base-Backbone interact. energy: -1.104 local terms energy: -136.603693 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -410.265948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.265948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.345163 (E_RNA) where: Base-Base interactions energy: -315.483 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.126 local terms energy: -107.069236 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 11.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -417.628686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.628686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.160438 (E_RNA) where: Base-Base interactions energy: -303.265 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.082 local terms energy: -126.852648 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -367.802708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.802708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.216895 (E_RNA) where: Base-Base interactions energy: -279.948 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.580 local terms energy: -107.394050 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 19.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -408.796395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.796395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.104436 (E_RNA) where: Base-Base interactions energy: -320.157 where: short stacking energy: -111.504 Base-Backbone interact. energy: 0.753 local terms energy: -96.700609 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -9.843 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -342.403727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.403727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.720749 (E_RNA) where: Base-Base interactions energy: -254.986 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.428 local terms energy: -104.355098 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 17.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -379.639567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.639567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.274118 (E_RNA) where: Base-Base interactions energy: -288.549 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.350 local terms energy: -99.375229 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -296.311295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.311295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.187693 (E_RNA) where: Base-Base interactions energy: -221.964 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.784 local terms energy: -91.439740 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 17.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -401.610410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.610410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.219340 (E_RNA) where: Base-Base interactions energy: -320.011 where: short stacking energy: -122.409 Base-Backbone interact. energy: -0.756 local terms energy: -94.452698 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 13.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -512.172147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.172147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.188614 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.038 local terms energy: -128.920825 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 4.016 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -432.595026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.595026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.863091 (E_RNA) where: Base-Base interactions energy: -324.028 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.126 local terms energy: -117.848967 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -423.289924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.289924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.176196 (E_RNA) where: Base-Base interactions energy: -330.145 where: short stacking energy: -119.768 Base-Backbone interact. energy: -0.421 local terms energy: -100.765329 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -375.306795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.306795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.168238 (E_RNA) where: Base-Base interactions energy: -280.845 where: short stacking energy: -108.537 Base-Backbone interact. energy: -0.556 local terms energy: -111.863461 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -467.736003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.736003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.296846 (E_RNA) where: Base-Base interactions energy: -353.994 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.375 local terms energy: -120.928118 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 7.561 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -417.078055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.078055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.642788 (E_RNA) where: Base-Base interactions energy: -326.003 where: short stacking energy: -123.430 Base-Backbone interact. energy: -0.750 local terms energy: -99.889772 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -390.527811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.527811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.147274 (E_RNA) where: Base-Base interactions energy: -295.850 where: short stacking energy: -109.077 Base-Backbone interact. energy: 1.933 local terms energy: -113.884084 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 16.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -396.411399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.411399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.286371 (E_RNA) where: Base-Base interactions energy: -294.248 where: short stacking energy: -107.726 Base-Backbone interact. energy: -0.010 local terms energy: -114.079852 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -508.513576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.513576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.781141 (E_RNA) where: Base-Base interactions energy: -382.502 where: short stacking energy: -148.782 Base-Backbone interact. energy: 1.067 local terms energy: -133.346650 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 6.268 (S_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: 4 Temperature: 1.350000 Total energy: -290.767322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.767322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.275861 (E_RNA) where: Base-Base interactions energy: -232.593 where: short stacking energy: -93.790 Base-Backbone interact. energy: 0.603 local terms energy: -87.547442 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -5.165 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 28.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -505.594249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.594249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.051972 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.588 local terms energy: -129.254954 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -451.612697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.612697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.471178 (E_RNA) where: Base-Base interactions energy: -337.473 where: short stacking energy: -130.272 Base-Backbone interact. energy: -1.105 local terms energy: -124.892738 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 11.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -451.022503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.022503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.705144 (E_RNA) where: Base-Base interactions energy: -335.030 where: short stacking energy: -119.415 Base-Backbone interact. energy: -0.078 local terms energy: -122.419547 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -495.586921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.586921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.906985 (E_RNA) where: Base-Base interactions energy: -383.624 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.682 local terms energy: -114.683066 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -391.007745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.007745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.889115 (E_RNA) where: Base-Base interactions energy: -297.533 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.820 local terms energy: -107.535345 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 14.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -439.658523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.658523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.529316 (E_RNA) where: Base-Base interactions energy: -316.757 where: short stacking energy: -107.917 Base-Backbone interact. energy: 1.455 local terms energy: -133.226481 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -415.102009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.102009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.225310 (E_RNA) where: Base-Base interactions energy: -312.855 where: short stacking energy: -117.841 Base-Backbone interact. energy: 0.348 local terms energy: -108.718179 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -513.388001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.388001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.839767 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.449 local terms energy: -130.249023 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -446.818824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.818824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.584965 (E_RNA) where: Base-Base interactions energy: -336.839 where: short stacking energy: -132.818 Base-Backbone interact. energy: -0.748 local terms energy: -123.998916 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -321.001527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.001527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.257489 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.728 local terms energy: -89.642436 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 18.256 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -524.922130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.922130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216267 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -130.674 Base-Backbone interact. energy: -0.085 local terms energy: -125.560463 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -453.633370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.633370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.869404 (E_RNA) where: Base-Base interactions energy: -336.098 where: short stacking energy: -124.797 Base-Backbone interact. energy: -1.233 local terms energy: -127.539087 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 11.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -525.242164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.242164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.692079 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.148 local terms energy: -129.611868 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 9.450 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -462.582067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.582067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.118626 (E_RNA) where: Base-Base interactions energy: -345.551 where: short stacking energy: -115.547 Base-Backbone interact. energy: -1.066 local terms energy: -120.501666 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -490.418139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.418139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.384553 (E_RNA) where: Base-Base interactions energy: -367.357 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.108 local terms energy: -130.919177 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -392.067108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.067108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.267905 (E_RNA) where: Base-Base interactions energy: -287.132 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.719 local terms energy: -125.630306 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 21.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -515.264412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.264412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.461428 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -147.267 Base-Backbone interact. energy: 0.322 local terms energy: -137.793934 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 8.197 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -432.017407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.017407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.153253 (E_RNA) where: Base-Base interactions energy: -348.265 where: short stacking energy: -139.028 Base-Backbone interact. energy: 1.131 local terms energy: -98.019407 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -2.109 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 13.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -425.705529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.705529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.090578 (E_RNA) where: Base-Base interactions energy: -329.244 where: short stacking energy: -120.934 Base-Backbone interact. energy: 2.049 local terms energy: -110.895431 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 12.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -397.514898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.514898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.515756 (E_RNA) where: Base-Base interactions energy: -305.649 where: short stacking energy: -110.126 Base-Backbone interact. energy: -0.415 local terms energy: -115.451045 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 24.001 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -511.712337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.712337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.231623 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -125.101 Base-Backbone interact. energy: 0.538 local terms energy: -135.497306 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -534.969098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.969098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.475444 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.162 local terms energy: -135.962499 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -455.432285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.432285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.085447 (E_RNA) where: Base-Base interactions energy: -339.855 where: short stacking energy: -112.187 Base-Backbone interact. energy: -0.595 local terms energy: -123.635640 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 8.653 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -500.838515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.838515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274904 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -135.909 Base-Backbone interact. energy: -0.581 local terms energy: -133.847072 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 7.436 (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: 7 Temperature: 1.100000 Total energy: -465.688192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.688192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.403086 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.034 local terms energy: -104.727089 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -534.635128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.635128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.810842 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.685 local terms energy: -140.688356 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -397.111090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.111090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.709637 (E_RNA) where: Base-Base interactions energy: -305.367 where: short stacking energy: -102.930 Base-Backbone interact. energy: -1.058 local terms energy: -99.285409 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 8.599 (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: 7 Temperature: 1.250000 Total energy: -482.324419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.324419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.324031 (E_RNA) where: Base-Base interactions energy: -362.238 where: short stacking energy: -134.943 Base-Backbone interact. energy: 0.869 local terms energy: -128.538086 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -421.936466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.936466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.969255 (E_RNA) where: Base-Base interactions energy: -318.370 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.957 local terms energy: -115.642076 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 13.033 (S_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: -388.608365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.608365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.768408 (E_RNA) where: Base-Base interactions energy: -300.423 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.997 local terms energy: -100.347927 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 13.160 (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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -540.645396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.645396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667951 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.078 local terms energy: -144.311990 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -509.225004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.225004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.701612 (E_RNA) where: Base-Base interactions energy: -384.948 where: short stacking energy: -126.296 Base-Backbone interact. energy: -0.006 local terms energy: -130.748111 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 6.477 (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: 8 Temperature: 1.000000 Total energy: -521.774947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.774947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.971712 (E_RNA) where: Base-Base interactions energy: -378.706 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.005 local terms energy: -148.260553 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -457.240806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.240806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596254 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.694 local terms energy: -127.673467 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -542.565530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.166052 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.718 local terms energy: -135.207042 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -473.236225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.236225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.393832 (E_RNA) where: Base-Base interactions energy: -355.279 where: short stacking energy: -132.293 Base-Backbone interact. energy: -1.601 local terms energy: -128.823316 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 12.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -478.945709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.945709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.790335 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.344 local terms energy: -126.876530 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -416.114130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.114130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.077357 (E_RNA) where: Base-Base interactions energy: -325.424 where: short stacking energy: -121.502 Base-Backbone interact. energy: -1.200 local terms energy: -101.753622 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 11.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -418.246980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.246980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.730572 (E_RNA) where: Base-Base interactions energy: -321.675 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.252 local terms energy: -105.348349 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -465.327137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.327137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.249660 (E_RNA) where: Base-Base interactions energy: -360.710 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.624 local terms energy: -115.914848 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 11.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -544.677815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751584 (E_RNA) where: Base-Base interactions energy: -415.845 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.199 local terms energy: -134.707541 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 6.074 (S_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: -539.740417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.740417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654107 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.174 local terms energy: -136.486510 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 6.914 (S_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: -509.031995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.031995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.342533 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.151 local terms energy: -125.855835 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -560.046566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201440 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.765 local terms energy: -140.310501 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -36.430 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -452.805498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.805498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.504597 (E_RNA) where: Base-Base interactions energy: -353.598 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.006 local terms energy: -110.901143 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 11.699 (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: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -471.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.247395 (E_RNA) where: Base-Base interactions energy: -359.456 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.582 local terms energy: -118.210110 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -460.683141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.683141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.261554 (E_RNA) where: Base-Base interactions energy: -358.842 where: short stacking energy: -136.735 Base-Backbone interact. energy: -1.514 local terms energy: -108.244238 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -438.064975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.064975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.589735 (E_RNA) where: Base-Base interactions energy: -328.212 where: short stacking energy: -112.333 Base-Backbone interact. energy: 2.428 local terms energy: -117.811408 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -354.557278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.557278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.957173 (E_RNA) where: Base-Base interactions energy: -290.196 where: short stacking energy: -110.707 Base-Backbone interact. energy: -1.213 local terms energy: -74.578355 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -6.220 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 11.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -463.920828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.920828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.181402 (E_RNA) where: Base-Base interactions energy: -366.525 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.419 local terms energy: -102.237311 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -547.166924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.166924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843643 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.038 local terms energy: -137.129367 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -545.986974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.986974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.825361 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.529 local terms energy: -141.097459 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -561.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593597 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.746 local terms energy: -138.430439 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -493.378762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.393711 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.008 local terms energy: -121.051667 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -478.411651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.411651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.131062 (E_RNA) where: Base-Base interactions energy: -365.918 where: short stacking energy: -111.921 Base-Backbone interact. energy: 2.241 local terms energy: -120.454505 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -440.695584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.695584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.856625 (E_RNA) where: Base-Base interactions energy: -328.938 where: short stacking energy: -117.159 Base-Backbone interact. energy: -0.574 local terms energy: -120.344524 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 9.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -441.092309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.092309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.387873 (E_RNA) where: Base-Base interactions energy: -340.643 where: short stacking energy: -127.958 Base-Backbone interact. energy: -0.337 local terms energy: -107.407257 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 7.296 (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: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -434.793894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.793894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.636704 (E_RNA) where: Base-Base interactions energy: -336.515 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.100 local terms energy: -111.494590 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 12.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -471.373657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.373657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.064727 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -128.498 Base-Backbone interact. energy: -1.273 local terms energy: -129.238080 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -401.681991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.681991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.931679 (E_RNA) where: Base-Base interactions energy: -303.294 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.441 local terms energy: -111.259584 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 12.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -542.361097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.582991 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.049 local terms energy: -140.774018 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -570.117492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333324 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -153.819 Base-Backbone interact. energy: -1.686 local terms energy: -144.808159 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 5.216 (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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -532.347630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.347630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.666796 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.215 local terms energy: -138.089608 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 4.319 (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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -510.311122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.297917 (E_RNA) where: Base-Base interactions energy: -376.023 where: short stacking energy: -130.376 Base-Backbone interact. energy: -0.012 local terms energy: -139.262577 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -486.133993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.133993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.881730 (E_RNA) where: Base-Base interactions energy: -378.497 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.299 local terms energy: -113.137281 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -455.377369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.377369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.027828 (E_RNA) where: Base-Base interactions energy: -349.218 where: short stacking energy: -123.573 Base-Backbone interact. energy: -0.453 local terms energy: -111.356430 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -404.428913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.428913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.041103 (E_RNA) where: Base-Base interactions energy: -311.245 where: short stacking energy: -112.329 Base-Backbone interact. energy: -1.281 local terms energy: -108.515685 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 16.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -448.916365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.916365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.493455 (E_RNA) where: Base-Base interactions energy: -352.500 where: short stacking energy: -136.473 Base-Backbone interact. energy: 0.335 local terms energy: -108.872677 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 11.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -479.724723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.724723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.783813 (E_RNA) where: Base-Base interactions energy: -368.889 where: short stacking energy: -135.696 Base-Backbone interact. energy: -0.627 local terms energy: -118.267634 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 8.059 (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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -437.410281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.410281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.664179 (E_RNA) where: Base-Base interactions energy: -318.099 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.271 local terms energy: -127.294403 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -577.050564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685476 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -162.213 Base-Backbone interact. energy: -1.245 local terms energy: -142.771146 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -534.135077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.314986 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.582 local terms energy: -130.227996 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -538.932998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.932998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643532 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.461 local terms energy: -137.410600 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -34.172 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -510.359778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.359778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.303566 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.034 local terms energy: -122.834343 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -471.373968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.373968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.013768 (E_RNA) where: Base-Base interactions energy: -363.498 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.591 local terms energy: -115.093598 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -468.555485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.555485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.720909 (E_RNA) where: Base-Base interactions energy: -349.302 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.497 local terms energy: -126.921730 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -452.749085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.749085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.062799 (E_RNA) where: Base-Base interactions energy: -338.796 where: short stacking energy: -121.738 Base-Backbone interact. energy: -1.002 local terms energy: -118.264484 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 5.314 (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: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -394.911855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.911855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.815862 (E_RNA) where: Base-Base interactions energy: -297.307 where: short stacking energy: -109.426 Base-Backbone interact. energy: -0.981 local terms energy: -119.527794 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 22.904 (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: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -502.276838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.276838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.084027 (E_RNA) where: Base-Base interactions energy: -387.765 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.651 local terms energy: -120.907796 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 6.807 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -467.963156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.963156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.537212 (E_RNA) where: Base-Base interactions energy: -356.622 where: short stacking energy: -134.816 Base-Backbone interact. energy: 2.590 local terms energy: -128.505917 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 14.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -586.996064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.996064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.010393 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -160.107 Base-Backbone interact. energy: -1.143 local terms energy: -153.241784 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -40.886 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -530.432386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.432386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.069855 (E_RNA) where: Base-Base interactions energy: -389.950 where: short stacking energy: -147.187 Base-Backbone interact. energy: 0.295 local terms energy: -146.415637 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 5.637 (S_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: -546.133487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.133487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.619489 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.021 local terms energy: -142.909518 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -509.891806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.891806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.588195 (E_RNA) where: Base-Base interactions energy: -385.437 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.303 local terms energy: -128.847798 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -31.727 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -486.808725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.808725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.594207 (E_RNA) where: Base-Base interactions energy: -380.048 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.751 local terms energy: -113.795134 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -473.061896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.774258 (E_RNA) where: Base-Base interactions energy: -351.030 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.549 local terms energy: -128.195026 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -455.420135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.420135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.906226 (E_RNA) where: Base-Base interactions energy: -360.740 where: short stacking energy: -131.306 Base-Backbone interact. energy: -1.128 local terms energy: -103.038203 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -549.830114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.080687 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -147.307 Base-Backbone interact. energy: 0.243 local terms energy: -128.475920 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -400.876192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.876192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.247601 (E_RNA) where: Base-Base interactions energy: -290.413 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.557 local terms energy: -126.278065 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 16.371 (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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -428.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.094939 (E_RNA) where: Base-Base interactions energy: -323.444 where: short stacking energy: -115.581 Base-Backbone interact. energy: -0.786 local terms energy: -119.864635 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 15.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -578.526296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.951079 (E_RNA) where: Base-Base interactions energy: -439.367 where: short stacking energy: -162.700 Base-Backbone interact. energy: -1.196 local terms energy: -144.297844 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -534.952175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.952175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.817925 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.422 local terms energy: -135.257462 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -546.902271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.421318 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.439 local terms energy: -127.491637 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -505.980482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.980482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.079266 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -136.375 Base-Backbone interact. energy: 1.459 local terms energy: -136.611030 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 6.099 (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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -494.896397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.896397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.519258 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.838 local terms energy: -128.895374 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -486.687745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.264427 (E_RNA) where: Base-Base interactions energy: -360.477 where: short stacking energy: -135.849 Base-Backbone interact. energy: 0.372 local terms energy: -133.159680 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 6.577 (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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -571.366756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743177 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.340 local terms energy: -135.149917 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -444.971613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.971613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.790726 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -127.105 Base-Backbone interact. energy: -0.572 local terms energy: -111.106425 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -488.623097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.623097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513298 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -138.340 Base-Backbone interact. energy: -1.017 local terms energy: -122.954375 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -35.398 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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -382.409053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.409053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.272687 (E_RNA) where: Base-Base interactions energy: -283.757 where: short stacking energy: -103.511 Base-Backbone interact. energy: 1.045 local terms energy: -114.560342 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 14.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -584.743752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.743752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983097 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.797 local terms energy: -151.102526 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -553.503459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.503459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439472 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -154.884 Base-Backbone interact. energy: 1.756 local terms energy: -136.813514 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -32.315 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: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -526.898323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.898323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.719274 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.011 local terms energy: -127.154641 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -509.145535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.145535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.669196 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -131.734 Base-Backbone interact. energy: 2.063 local terms energy: -128.252655 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -495.823237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.823237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011374 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -126.538 Base-Backbone interact. energy: -0.184 local terms energy: -128.014659 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -568.510794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568868 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.027 local terms energy: -136.195286 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -473.962668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.962668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.597067 (E_RNA) where: Base-Base interactions energy: -359.253 where: short stacking energy: -134.947 Base-Backbone interact. energy: 0.207 local terms energy: -125.551247 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 10.634 (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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -507.411346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.411346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.461364 (E_RNA) where: Base-Base interactions energy: -385.203 where: short stacking energy: -145.205 Base-Backbone interact. energy: -1.230 local terms energy: -131.028926 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -453.352731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.352731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.927597 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -124.022 Base-Backbone interact. energy: -1.071 local terms energy: -111.796582 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 8.575 (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: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -366.681671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.681671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.907476 (E_RNA) where: Base-Base interactions energy: -281.255 where: short stacking energy: -101.813 Base-Backbone interact. energy: -0.442 local terms energy: -97.210821 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -556.765740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663755 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.870 local terms energy: -137.110713 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -566.121945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425898 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.900 local terms energy: -148.512775 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 6.304 (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: 16 Temperature: 1.000000 Total energy: -543.641963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.641963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191197 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.054 local terms energy: -134.743286 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -522.919370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.919370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.444670 (E_RNA) where: Base-Base interactions energy: -401.091 where: short stacking energy: -142.104 Base-Backbone interact. energy: 1.398 local terms energy: -124.752268 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -581.821596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090066 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.413 local terms energy: -138.369166 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -501.172547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.172547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.421050 (E_RNA) where: Base-Base interactions energy: -380.428 where: short stacking energy: -134.414 Base-Backbone interact. energy: 1.283 local terms energy: -124.275717 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -508.044127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.790002 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -128.763 Base-Backbone interact. energy: -1.299 local terms energy: -133.893147 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -466.936254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.936254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.591257 (E_RNA) where: Base-Base interactions energy: -353.814 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.212 local terms energy: -127.564994 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 14.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -466.553510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.553510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.064599 (E_RNA) where: Base-Base interactions energy: -345.908 where: short stacking energy: -128.764 Base-Backbone interact. energy: -1.668 local terms energy: -127.678202 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -381.215629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.215629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.309484 (E_RNA) where: Base-Base interactions energy: -291.647 where: short stacking energy: -105.192 Base-Backbone interact. energy: 0.611 local terms energy: -106.273773 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 16.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -557.769272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590659 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -155.814 Base-Backbone interact. energy: -1.161 local terms energy: -134.878602 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -556.824271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609459 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.734 local terms energy: -135.339802 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -544.911424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.095836 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.819 local terms energy: -144.549164 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -596.181354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.996369 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.282 local terms energy: -153.849396 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -527.631855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.631855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.806028 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.050 local terms energy: -130.114834 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 4.174 (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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -518.079061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.079061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.132006 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -143.343 Base-Backbone interact. energy: -1.842 local terms energy: -137.471889 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -491.968389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.968389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.382080 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.796 local terms energy: -129.452798 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -476.620790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.620790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981729 (E_RNA) where: Base-Base interactions energy: -365.057 where: short stacking energy: -135.792 Base-Backbone interact. energy: -0.780 local terms energy: -120.144916 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 9.361 (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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -455.603517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.603517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.351338 (E_RNA) where: Base-Base interactions energy: -339.783 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.703 local terms energy: -129.865015 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 14.748 (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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -385.942413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.942413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.102791 (E_RNA) where: Base-Base interactions energy: -303.546 where: short stacking energy: -112.748 Base-Backbone interact. energy: 1.761 local terms energy: -99.317437 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 15.160 (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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -581.154285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.154285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054499 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.829 local terms energy: -157.110705 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -552.998650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.998650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320451 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -159.709 Base-Backbone interact. energy: -1.327 local terms energy: -143.555499 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -616.722760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.722760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.947726 (E_RNA) where: Base-Base interactions energy: -460.230 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.005 local terms energy: -157.158734 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -553.736423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.736423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322875 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -145.719 Base-Backbone interact. energy: 0.418 local terms energy: -139.093739 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -523.115504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.115504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.404292 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -144.484 Base-Backbone interact. energy: 2.735 local terms energy: -135.385801 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -36.997 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -535.538425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.466997 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.686 local terms energy: -131.717517 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -41.982 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -490.271994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.271994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.387202 (E_RNA) where: Base-Base interactions energy: -384.996 where: short stacking energy: -146.117 Base-Backbone interact. energy: 1.828 local terms energy: -113.219194 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -31.228 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -471.567428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.567428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.210580 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.526 local terms energy: -110.781759 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -458.635513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.635513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.715042 (E_RNA) where: Base-Base interactions energy: -342.321 where: short stacking energy: -130.532 Base-Backbone interact. energy: 0.269 local terms energy: -126.662795 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -392.857121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.857121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.435340 (E_RNA) where: Base-Base interactions energy: -297.990 where: short stacking energy: -112.677 Base-Backbone interact. energy: 0.331 local terms energy: -107.776366 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 12.578 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -587.287679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.287679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.770414 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.594 local terms energy: -151.534448 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 6.483 (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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -626.154968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.154968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.240305 (E_RNA) where: Base-Base interactions energy: -469.827 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.034 local terms energy: -156.379016 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -45.925 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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -552.990975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383392 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -160.084 Base-Backbone interact. energy: 3.303 local terms energy: -142.705554 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -553.841871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.841871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.943352 (E_RNA) where: Base-Base interactions energy: -408.269 where: short stacking energy: -154.222 Base-Backbone interact. energy: 0.111 local terms energy: -152.785773 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -524.723734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.723734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346814 (E_RNA) where: Base-Base interactions energy: -392.497 where: short stacking energy: -144.400 Base-Backbone interact. energy: -1.348 local terms energy: -137.501412 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -495.877558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.877558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.819172 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.192 local terms energy: -119.267392 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -524.810936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.810936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649390 (E_RNA) where: Base-Base interactions energy: -390.607 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.498 local terms energy: -137.544880 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 3.838 (S_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: 19 Temperature: 1.250000 Total energy: -488.341218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.341218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207999 (E_RNA) where: Base-Base interactions energy: -371.415 where: short stacking energy: -135.959 Base-Backbone interact. energy: 2.004 local terms energy: -125.796925 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -438.003118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.003118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.629964 (E_RNA) where: Base-Base interactions energy: -329.283 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.197 local terms energy: -121.149393 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 12.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -373.006069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.006069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.371693 (E_RNA) where: Base-Base interactions energy: -283.874 where: short stacking energy: -107.119 Base-Backbone interact. energy: -1.178 local terms energy: -97.319908 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -626.677869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.677869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.772812 (E_RNA) where: Base-Base interactions energy: -472.238 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.285 local terms energy: -154.249527 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -44.996 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: 20 Temperature: 0.950000 Total energy: -562.779449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193494 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -165.600 Base-Backbone interact. energy: 0.187 local terms energy: -142.125011 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -580.158594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.158594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912416 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.510 local terms energy: -142.484412 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 6.754 (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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -553.359428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.359428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.358450 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.094 local terms energy: -138.146091 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -37.409 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -526.428507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.428507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.390146 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.503 local terms energy: -133.236177 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 6.962 (S_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: 20 Temperature: 1.150000 Total energy: -494.554229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.554229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.173052 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -137.083 Base-Backbone interact. energy: 0.358 local terms energy: -134.970128 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 4.619 (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: 20 Temperature: 1.200000 Total energy: -510.638975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.638975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.059953 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.610 local terms energy: -131.148571 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -508.577603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.577603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.732209 (E_RNA) where: Base-Base interactions energy: -387.805 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.007 local terms energy: -122.036431 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -432.922626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.922626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.699561 (E_RNA) where: Base-Base interactions energy: -330.028 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.102 local terms energy: -112.569907 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -370.455292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.455292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.389586 (E_RNA) where: Base-Base interactions energy: -278.603 where: short stacking energy: -101.343 Base-Backbone interact. energy: -0.948 local terms energy: -111.837682 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 20.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -622.756626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.756626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.910253 (E_RNA) where: Base-Base interactions energy: -465.888 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.002 local terms energy: -157.020296 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -572.432706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794866 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.164 local terms energy: -144.384126 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 9.362 (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: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -554.057348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386053 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.702 local terms energy: -147.373224 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -541.524341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.524341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626556 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -150.263 Base-Backbone interact. energy: -1.347 local terms energy: -146.989611 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 7.102 (S_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: 21 Temperature: 1.100000 Total energy: -547.930134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.930134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.943708 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -149.682 Base-Backbone interact. energy: 0.941 local terms energy: -136.534674 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -490.425698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.425698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.444181 (E_RNA) where: Base-Base interactions energy: -385.047 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.051 local terms energy: -112.346366 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -508.775146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.775146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.045102 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -138.141 Base-Backbone interact. energy: -0.316 local terms energy: -119.163195 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -540.348035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.348035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469084 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.000 local terms energy: -130.290739 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -446.599957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.599957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.983757 (E_RNA) where: Base-Base interactions energy: -341.859 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.295 local terms energy: -113.829852 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 9.384 (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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -393.524069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.524069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.007468 (E_RNA) where: Base-Base interactions energy: -290.671 where: short stacking energy: -99.076 Base-Backbone interact. energy: -1.505 local terms energy: -115.831858 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 14.483 (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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -623.165511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.165511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.432259 (E_RNA) where: Base-Base interactions energy: -464.133 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.011 local terms energy: -159.288183 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -44.573 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -591.054732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027247 (E_RNA) where: Base-Base interactions energy: -449.460 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.393 local terms energy: -144.174188 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -552.535987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.535987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890141 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.531 local terms energy: -131.661419 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -39.892 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: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -573.729059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.955342 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.112 local terms energy: -143.311272 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 3.226 (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: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -535.401354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.401354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439337 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.962 local terms energy: -141.838875 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -503.616521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.616521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.742890 (E_RNA) where: Base-Base interactions energy: -376.617 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.029 local terms energy: -134.097722 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -557.593679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.370604 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.070 local terms energy: -144.791517 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -498.714723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.714723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.251863 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -142.731 Base-Backbone interact. energy: 0.138 local terms energy: -124.821549 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -455.672891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.672891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.674764 (E_RNA) where: Base-Base interactions energy: -346.257 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.283 local terms energy: -120.134671 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -405.315352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.315352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.897388 (E_RNA) where: Base-Base interactions energy: -300.137 where: short stacking energy: -113.060 Base-Backbone interact. energy: 0.784 local terms energy: -117.543715 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -627.663888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.663888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.975054 (E_RNA) where: Base-Base interactions energy: -470.443 where: short stacking energy: -177.154 Base-Backbone interact. energy: -0.083 local terms energy: -157.449599 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -595.301743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044526 (E_RNA) where: Base-Base interactions energy: -455.745 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.423 local terms energy: -142.876996 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -40.021 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: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -571.068433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.068433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182285 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -157.865 Base-Backbone interact. energy: 1.094 local terms energy: -140.039490 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -547.891393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.856176 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.029 local terms energy: -135.778280 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -553.305237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526115 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.167 local terms energy: -148.927580 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -564.568768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.568768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803228 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.264 local terms energy: -136.758560 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -504.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875675 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.057 local terms energy: -130.552059 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -34.359 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: 23 Temperature: 1.250000 Total energy: -505.582195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.582195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829551 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.485 local terms energy: -120.881515 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -471.977873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.977873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743475 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -138.336 Base-Backbone interact. energy: -0.533 local terms energy: -113.201787 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 12.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -405.922355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.922355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.766076 (E_RNA) where: Base-Base interactions energy: -319.166 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.936 local terms energy: -97.664762 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -627.799407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.799407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.938769 (E_RNA) where: Base-Base interactions energy: -471.367 where: short stacking energy: -176.637 Base-Backbone interact. energy: -0.043 local terms energy: -156.528683 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -44.500 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -599.491420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550361 (E_RNA) where: Base-Base interactions energy: -453.410 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.309 local terms energy: -150.831367 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -539.075589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.075714 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -154.513 Base-Backbone interact. energy: 1.694 local terms energy: -142.018224 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -35.953 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: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -554.007426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.809845 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.564 local terms energy: -130.207973 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -594.512107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.979517 (E_RNA) where: Base-Base interactions energy: -448.302 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.001 local terms energy: -148.172860 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -553.822475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468431 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -161.688 Base-Backbone interact. energy: 1.104 local terms energy: -138.982450 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -517.609220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.792931 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.621 local terms energy: -127.753026 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -496.526747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.526747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.369295 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.158 local terms energy: -119.646809 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -455.768271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.768271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.962043 (E_RNA) where: Base-Base interactions energy: -346.148 where: short stacking energy: -131.937 Base-Backbone interact. energy: -0.430 local terms energy: -126.384118 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 17.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -396.546031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.546031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.850691 (E_RNA) where: Base-Base interactions energy: -316.797 where: short stacking energy: -107.309 Base-Backbone interact. energy: -2.660 local terms energy: -96.394103 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 19.305 (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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -619.006881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.006881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.075257 (E_RNA) where: Base-Base interactions energy: -459.015 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.001 local terms energy: -160.059656 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -47.825 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -610.988310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.988310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.308210 (E_RNA) where: Base-Base interactions energy: -458.160 where: short stacking energy: -165.689 Base-Backbone interact. energy: 0.587 local terms energy: -158.484039 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -551.338068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.338068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.050178 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.170 local terms energy: -133.050660 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -608.045505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.045505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.756825 (E_RNA) where: Base-Base interactions energy: -452.331 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.147 local terms energy: -156.968846 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -542.794972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.794972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023598 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -156.029 Base-Backbone interact. energy: -1.256 local terms energy: -133.932250 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -513.371298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.190037 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.183 local terms energy: -140.116857 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -538.588496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.588496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.131606 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.874 local terms energy: -136.468245 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -470.017549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.017549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.585562 (E_RNA) where: Base-Base interactions energy: -370.485 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.020 local terms energy: -111.080833 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -499.136838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.136838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.802925 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.381 local terms energy: -121.274445 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -33.156 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: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -406.068529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.068529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.864290 (E_RNA) where: Base-Base interactions energy: -322.291 where: short stacking energy: -116.584 Base-Backbone interact. energy: 4.046 local terms energy: -104.619531 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 16.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -628.323989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.323989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.528045 (E_RNA) where: Base-Base interactions energy: -467.586 where: short stacking energy: -178.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.940956 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -592.068615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.602103 (E_RNA) where: Base-Base interactions energy: -447.081 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.796 local terms energy: -147.725182 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -44.182 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -622.719204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.719204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.993234 (E_RNA) where: Base-Base interactions energy: -474.332 where: short stacking energy: -182.751 Base-Backbone interact. energy: -0.005 local terms energy: -151.662006 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -546.070273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.070273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571847 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -145.537 Base-Backbone interact. energy: -0.107 local terms energy: -141.817132 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -556.992405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.992405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.442391 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -157.949 Base-Backbone interact. energy: -1.045 local terms energy: -143.119273 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 2.450 (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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -512.532206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.532206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296802 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -148.668 Base-Backbone interact. energy: -1.465 local terms energy: -124.382354 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -553.136751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.136751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203413 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -155.128 Base-Backbone interact. energy: 0.333 local terms energy: -140.319143 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -479.910157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.910157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.833522 (E_RNA) where: Base-Base interactions energy: -366.766 where: short stacking energy: -135.797 Base-Backbone interact. energy: -0.010 local terms energy: -124.057631 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 10.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -503.929958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.929958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.105859 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -137.897 Base-Backbone interact. energy: -0.517 local terms energy: -126.249822 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -32.890 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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -411.063101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.063101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.324605 (E_RNA) where: Base-Base interactions energy: -310.788 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.938 local terms energy: -111.598669 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 12.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -634.547354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.547354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.746190 (E_RNA) where: Base-Base interactions energy: -475.408 where: short stacking energy: -180.174 Base-Backbone interact. energy: -0.022 local terms energy: -159.316176 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -639.894912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.894912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.959383 (E_RNA) where: Base-Base interactions energy: -482.345 where: short stacking energy: -179.432 Base-Backbone interact. energy: -0.003 local terms energy: -158.109987 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -594.117152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469069 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -173.026 Base-Backbone interact. energy: -2.420 local terms energy: -151.866058 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -45.289 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -553.123929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003904 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.273 local terms energy: -137.830318 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 1.880 (S_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: 27 Temperature: 1.100000 Total energy: -553.841069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.841069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.824040 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.485 local terms energy: -131.517279 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -37.687 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -558.243483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038715 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -156.195 Base-Backbone interact. energy: 0.170 local terms energy: -141.996624 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -501.809950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.809950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.007866 (E_RNA) where: Base-Base interactions energy: -387.675 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.441 local terms energy: -122.892553 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -534.340181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.340181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.291115 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -152.505 Base-Backbone interact. energy: 0.631 local terms energy: -128.833691 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -457.239708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.239708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.852953 (E_RNA) where: Base-Base interactions energy: -350.712 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.131 local terms energy: -117.009886 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 10.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -433.333852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.333852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.602566 (E_RNA) where: Base-Base interactions energy: -331.196 where: short stacking energy: -121.553 Base-Backbone interact. energy: 0.571 local terms energy: -113.977376 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 11.269 (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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -639.193133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.193133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.423277 (E_RNA) where: Base-Base interactions energy: -479.345 where: short stacking energy: -179.840 Base-Backbone interact. energy: -0.003 local terms energy: -160.075136 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.498 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -628.616541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.616541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.904952 (E_RNA) where: Base-Base interactions energy: -472.030 where: short stacking energy: -180.863 Base-Backbone interact. energy: -0.052 local terms energy: -158.546492 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -590.146306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.146306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759769 (E_RNA) where: Base-Base interactions energy: -447.812 where: short stacking energy: -172.358 Base-Backbone interact. energy: -2.666 local terms energy: -141.770160 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 1.613 (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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -550.083105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.083105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.917970 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.418 local terms energy: -142.128382 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -551.324818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.324818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.733677 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.624 local terms energy: -147.572761 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -545.601896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.601896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800843 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -148.640 Base-Backbone interact. energy: -1.194 local terms energy: -141.773203 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 4.199 (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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -555.060294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.060294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.485443 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -166.490 Base-Backbone interact. energy: 0.064 local terms energy: -125.018793 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -502.676170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.676170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.469843 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.376 local terms energy: -126.911858 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 11.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -452.329344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.329344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.877195 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -124.539 Base-Backbone interact. energy: -0.725 local terms energy: -116.954205 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 10.548 (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: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -400.744560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.744560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.697915 (E_RNA) where: Base-Base interactions energy: -320.609 where: short stacking energy: -116.485 Base-Backbone interact. energy: -0.160 local terms energy: -95.928695 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 15.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -638.583596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.583596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.866764 (E_RNA) where: Base-Base interactions energy: -476.235 where: short stacking energy: -183.913 Base-Backbone interact. energy: -0.005 local terms energy: -162.626898 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -599.361180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.879395 (E_RNA) where: Base-Base interactions energy: -450.309 where: short stacking energy: -169.656 Base-Backbone interact. energy: -1.354 local terms energy: -148.329937 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -616.472276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.472276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.773971 (E_RNA) where: Base-Base interactions energy: -455.077 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.051 local terms energy: -161.645831 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.682 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: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -561.117463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.117463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232541 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.282 local terms energy: -138.409174 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -544.919330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.919330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.912950 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.319 local terms energy: -128.838748 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -559.715401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.715401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.862900 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -154.704 Base-Backbone interact. energy: -1.105 local terms energy: -134.567189 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -548.795549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.795549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152993 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -153.332 Base-Backbone interact. energy: -1.009 local terms energy: -139.638854 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -482.222312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.222312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.598456 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -141.823 Base-Backbone interact. energy: -0.411 local terms energy: -113.845174 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 7.376 (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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -444.396809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.396809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.115761 (E_RNA) where: Base-Base interactions energy: -329.201 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.752 local terms energy: -124.163084 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 9.719 (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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -412.415565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.415565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.157659 (E_RNA) where: Base-Base interactions energy: -316.743 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.122 local terms energy: -105.292627 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -598.380409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.711451 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.454 local terms energy: -153.914776 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -638.997512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.997512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.223248 (E_RNA) where: Base-Base interactions energy: -471.933 where: short stacking energy: -178.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.288771 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.812 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -614.465366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.465366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.622966 (E_RNA) where: Base-Base interactions energy: -462.636 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.001 local terms energy: -154.003080 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -549.111877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.111877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.336109 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.213 local terms energy: -147.282282 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -563.210839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901863 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.079 local terms energy: -143.490543 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -533.435235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032680 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.017 local terms energy: -137.802967 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -511.995780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.995780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.633327 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.362 local terms energy: -136.474138 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -38.696 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -531.932371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.932371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.784886 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.635 local terms energy: -137.751586 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -452.807397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.807397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.692198 (E_RNA) where: Base-Base interactions energy: -333.349 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.403 local terms energy: -123.940581 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -423.104513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.104513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.834288 (E_RNA) where: Base-Base interactions energy: -338.480 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.882 local terms energy: -99.472487 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 15.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -593.502638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457389 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.365 local terms energy: -154.675735 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -628.137219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.137219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.325888 (E_RNA) where: Base-Base interactions energy: -480.319 where: short stacking energy: -182.372 Base-Backbone interact. energy: -0.420 local terms energy: -147.587390 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -632.623937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.623937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.977926 (E_RNA) where: Base-Base interactions energy: -466.092 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.156 local terms energy: -166.729948 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -569.487634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115865 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.771 local terms energy: -139.971954 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -572.063454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.063454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998796 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -154.472 Base-Backbone interact. energy: 0.435 local terms energy: -139.998961 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -546.190449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.190449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723571 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -155.401 Base-Backbone interact. energy: 0.371 local terms energy: -136.996835 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -529.324385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.324385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.259961 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.698 local terms energy: -123.869818 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -541.803238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.803238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.812404 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.504 local terms energy: -136.036148 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 8.009 (S_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: 31 Temperature: 1.300000 Total energy: -463.925046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.925046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.935741 (E_RNA) where: Base-Base interactions energy: -370.135 where: short stacking energy: -132.422 Base-Backbone interact. energy: -0.921 local terms energy: -108.880313 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 16.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -408.894169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.894169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.561037 (E_RNA) where: Base-Base interactions energy: -320.599 where: short stacking energy: -118.502 Base-Backbone interact. energy: 3.100 local terms energy: -98.062122 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 6.667 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -626.852413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.852413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.896925 (E_RNA) where: Base-Base interactions energy: -475.437 where: short stacking energy: -183.112 Base-Backbone interact. energy: -0.001 local terms energy: -152.641164 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -582.685503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.685503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.103698 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.858 local terms energy: -153.819547 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -42.798 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: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -631.535210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.535210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.612112 (E_RNA) where: Base-Base interactions energy: -474.709 where: short stacking energy: -181.505 Base-Backbone interact. energy: -0.196 local terms energy: -156.707583 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -564.624237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760911 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -163.709 Base-Backbone interact. energy: 0.567 local terms energy: -133.084401 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -574.730861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.730861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.687776 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.286 local terms energy: -147.951280 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -546.571901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.571901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503881 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -156.959 Base-Backbone interact. energy: 0.464 local terms energy: -146.489078 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -549.851887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.851887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.799454 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -156.020 Base-Backbone interact. energy: -1.011 local terms energy: -121.368322 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -522.854656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.854656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.737355 (E_RNA) where: Base-Base interactions energy: -400.318 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.139 local terms energy: -125.280098 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -418.470386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.470386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.929816 (E_RNA) where: Base-Base interactions energy: -331.933 where: short stacking energy: -118.027 Base-Backbone interact. energy: 2.049 local terms energy: -101.046466 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 12.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -474.458131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.892350 (E_RNA) where: Base-Base interactions energy: -371.286 where: short stacking energy: -136.313 Base-Backbone interact. energy: 4.453 local terms energy: -114.058911 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -636.630900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.630900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.729006 (E_RNA) where: Base-Base interactions energy: -471.318 where: short stacking energy: -181.006 Base-Backbone interact. energy: -0.043 local terms energy: -166.188652 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -636.908769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.908769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.117394 (E_RNA) where: Base-Base interactions energy: -474.130 where: short stacking energy: -182.218 Base-Backbone interact. energy: -0.594 local terms energy: -162.393933 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -604.706675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.090259 (E_RNA) where: Base-Base interactions energy: -447.105 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.000 local terms energy: -157.984427 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -42.662 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: 33 Temperature: 1.050000 Total energy: -557.915730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317958 (E_RNA) where: Base-Base interactions energy: -419.550 where: short stacking energy: -150.936 Base-Backbone interact. energy: 1.600 local terms energy: -142.903039 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -553.053591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.414469 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -151.614 Base-Backbone interact. energy: 0.144 local terms energy: -144.709535 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -565.960854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718413 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -162.065 Base-Backbone interact. energy: 1.818 local terms energy: -132.243344 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -38.463 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: 33 Temperature: 1.200000 Total energy: -552.221141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733090 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.115 local terms energy: -139.727727 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -531.360256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.360256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460379 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.135 local terms energy: -134.566436 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -412.705698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.705698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.396533 (E_RNA) where: Base-Base interactions energy: -319.222 where: short stacking energy: -107.105 Base-Backbone interact. energy: -0.154 local terms energy: -99.021135 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 5.691 (S_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: 33 Temperature: 1.350000 Total energy: -502.541207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.541207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.391381 (E_RNA) where: Base-Base interactions energy: -380.166 where: short stacking energy: -143.578 Base-Backbone interact. energy: -1.779 local terms energy: -124.445827 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -647.851025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.851025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.591107 (E_RNA) where: Base-Base interactions energy: -480.709 where: short stacking energy: -185.378 Base-Backbone interact. energy: -0.001 local terms energy: -168.644432 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -631.387814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.387814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.676710 (E_RNA) where: Base-Base interactions energy: -475.593 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.001 local terms energy: -156.082105 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.481 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -611.629814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.629814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.708792 (E_RNA) where: Base-Base interactions energy: -458.929 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.163 local terms energy: -152.967488 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.079 (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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -560.887977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.842788 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.336 local terms energy: -145.018738 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -560.617903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.473810 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -159.166 Base-Backbone interact. energy: -1.006 local terms energy: -139.903245 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -37.945 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: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -559.988404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.988404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676469 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.460 local terms energy: -141.810449 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -538.836729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.836729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.560959 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.291 local terms energy: -138.014342 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.068 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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -527.453689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.453689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.903357 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.048 local terms energy: -131.595165 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -483.924739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.924739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.490821 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -129.690 Base-Backbone interact. energy: 0.188 local terms energy: -131.589674 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -384.199396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.199396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.603021 (E_RNA) where: Base-Base interactions energy: -302.188 where: short stacking energy: -114.089 Base-Backbone interact. energy: 7.543 local terms energy: -103.957939 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 14.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -638.924917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.924917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.129560 (E_RNA) where: Base-Base interactions energy: -481.473 where: short stacking energy: -183.361 Base-Backbone interact. energy: -0.002 local terms energy: -157.655265 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.388 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -638.268129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.268129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.393402 (E_RNA) where: Base-Base interactions energy: -478.802 where: short stacking energy: -182.381 Base-Backbone interact. energy: -0.157 local terms energy: -159.434069 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.311 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: 35 Temperature: 1.000000 Total energy: -619.798760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.798760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.150096 (E_RNA) where: Base-Base interactions energy: -462.586 where: short stacking energy: -175.837 Base-Backbone interact. energy: -0.009 local terms energy: -157.669765 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -579.619111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.364510 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.450 local terms energy: -151.654741 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 2.745 (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: 35 Temperature: 1.100000 Total energy: -552.521890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.521890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480981 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.392 local terms energy: -136.432449 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -569.084426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.084426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439967 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.436 local terms energy: -140.487550 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -539.271601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.271601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296223 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -145.417 Base-Backbone interact. energy: 0.314 local terms energy: -150.872418 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -551.064510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357587 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.688 local terms energy: -127.555348 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -473.417107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.040722 (E_RNA) where: Base-Base interactions energy: -346.586 where: short stacking energy: -124.699 Base-Backbone interact. energy: -2.347 local terms energy: -132.107758 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -381.450016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.450016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.011086 (E_RNA) where: Base-Base interactions energy: -299.836 where: short stacking energy: -113.173 Base-Backbone interact. energy: 6.637 local terms energy: -98.811302 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 10.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -641.910693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.910693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.116079 (E_RNA) where: Base-Base interactions energy: -477.915 where: short stacking energy: -185.406 Base-Backbone interact. energy: -0.001 local terms energy: -164.200336 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.684 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -629.675384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.675384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.684181 (E_RNA) where: Base-Base interactions energy: -465.315 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.125 local terms energy: -164.244570 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -631.938466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.938466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.956905 (E_RNA) where: Base-Base interactions energy: -471.703 where: short stacking energy: -180.123 Base-Backbone interact. energy: -0.041 local terms energy: -160.212320 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -48.802 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -577.955274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.955274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082623 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.430 local terms energy: -140.429584 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -570.693201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.693201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033167 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.399 local terms energy: -134.827486 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -546.457580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.457580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.222479 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.903 local terms energy: -132.103617 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -591.764691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.071373 (E_RNA) where: Base-Base interactions energy: -451.603 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.002 local terms energy: -140.466582 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -535.379789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.379789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.309503 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.607 local terms energy: -136.337814 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -470.578912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.578912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.263079 (E_RNA) where: Base-Base interactions energy: -351.812 where: short stacking energy: -124.683 Base-Backbone interact. energy: 1.394 local terms energy: -132.845292 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 12.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -388.421254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.421254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.919802 (E_RNA) where: Base-Base interactions energy: -293.050 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.559 local terms energy: -110.310940 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 15.499 (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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -644.123362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.123362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.347326 (E_RNA) where: Base-Base interactions energy: -471.828 where: short stacking energy: -184.579 Base-Backbone interact. energy: -0.041 local terms energy: -172.478494 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.196 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: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -639.142176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.142176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.517429 (E_RNA) where: Base-Base interactions energy: -474.496 where: short stacking energy: -188.268 Base-Backbone interact. energy: -0.001 local terms energy: -165.019745 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -620.711908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.711908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.275550 (E_RNA) where: Base-Base interactions energy: -468.715 where: short stacking energy: -177.457 Base-Backbone interact. energy: -0.001 local terms energy: -152.559923 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -570.326784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694780 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.855 local terms energy: -147.526726 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 1.368 (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: 37 Temperature: 1.100000 Total energy: -587.784856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964199 (E_RNA) where: Base-Base interactions energy: -446.396 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.525 local terms energy: -141.042602 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -605.725080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.725080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820450 (E_RNA) where: Base-Base interactions energy: -460.801 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.525 local terms energy: -144.493835 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -530.407212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.407212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.860944 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.475 local terms energy: -128.107317 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -541.094141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.094141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.123310 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.221 local terms energy: -136.785145 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -461.864405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.864405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.029417 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -130.261 Base-Backbone interact. energy: -0.755 local terms energy: -118.966319 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 9.165 (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: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -399.971186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.971186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.013374 (E_RNA) where: Base-Base interactions energy: -297.543 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.360 local terms energy: -110.110460 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -650.378622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.378622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.599820 (E_RNA) where: Base-Base interactions energy: -480.974 where: short stacking energy: -186.616 Base-Backbone interact. energy: -0.000 local terms energy: -169.625726 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -48.994 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -641.412724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.412724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.573047 (E_RNA) where: Base-Base interactions energy: -475.684 where: short stacking energy: -182.725 Base-Backbone interact. energy: -0.001 local terms energy: -165.888523 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -50.088 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: 38 Temperature: 1.000000 Total energy: -581.999155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518998 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -159.329 Base-Backbone interact. energy: 2.668 local terms energy: -147.503167 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -613.232965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.232965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.593600 (E_RNA) where: Base-Base interactions energy: -465.364 where: short stacking energy: -176.911 Base-Backbone interact. energy: -0.001 local terms energy: -149.199880 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -611.611551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.611551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.138284 (E_RNA) where: Base-Base interactions energy: -463.514 where: short stacking energy: -176.407 Base-Backbone interact. energy: 1.644 local terms energy: -150.268156 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -587.782531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328946 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -169.987 Base-Backbone interact. energy: -1.491 local terms energy: -138.832588 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -43.266 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -538.929524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.929524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.281034 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.244 local terms energy: -133.269212 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.688 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -529.662398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334878 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -156.893 Base-Backbone interact. energy: 0.207 local terms energy: -136.116636 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -446.065660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.065660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.938696 (E_RNA) where: Base-Base interactions energy: -331.122 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.812 local terms energy: -120.003857 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 5.873 (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: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -406.000565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.000565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.379158 (E_RNA) where: Base-Base interactions energy: -309.008 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.645 local terms energy: -109.725323 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 13.379 (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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -648.191377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.191377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.427912 (E_RNA) where: Base-Base interactions energy: -483.184 where: short stacking energy: -186.807 Base-Backbone interact. energy: -0.001 local terms energy: -165.637952 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -642.132975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.132975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.266353 (E_RNA) where: Base-Base interactions energy: -477.897 where: short stacking energy: -183.907 Base-Backbone interact. energy: -0.000 local terms energy: -164.368915 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -582.726280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.726280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116024 (E_RNA) where: Base-Base interactions energy: -443.526 where: short stacking energy: -161.876 Base-Backbone interact. energy: 0.512 local terms energy: -143.102018 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -41.522 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: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -621.934453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.934453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.178725 (E_RNA) where: Base-Base interactions energy: -469.880 where: short stacking energy: -179.657 Base-Backbone interact. energy: -0.180 local terms energy: -152.117974 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.358 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -603.373610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.792503 (E_RNA) where: Base-Base interactions energy: -450.519 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.008 local terms energy: -154.248667 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -568.534589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.925425 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.482 local terms energy: -137.896371 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -544.436460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.436460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.082595 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.163 local terms energy: -135.283975 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -531.304959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.304959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374401 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -152.890 Base-Backbone interact. energy: 0.212 local terms energy: -143.111993 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -446.849052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.849052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.973324 (E_RNA) where: Base-Base interactions energy: -342.223 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.248 local terms energy: -117.502508 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 13.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -436.019706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.019706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.025105 (E_RNA) where: Base-Base interactions energy: -324.236 where: short stacking energy: -123.745 Base-Backbone interact. energy: 0.684 local terms energy: -122.472342 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 10.005 (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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -642.857729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.857729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.115148 (E_RNA) where: Base-Base interactions energy: -473.228 where: short stacking energy: -182.110 Base-Backbone interact. energy: -0.001 local terms energy: -169.886485 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.429 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: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -636.959310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.959310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.076310 (E_RNA) where: Base-Base interactions energy: -474.746 where: short stacking energy: -182.952 Base-Backbone interact. energy: -0.164 local terms energy: -162.247505 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -622.452962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.452962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.678196 (E_RNA) where: Base-Base interactions energy: -467.377 where: short stacking energy: -177.763 Base-Backbone interact. energy: 0.123 local terms energy: -155.423466 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -48.424 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -568.211754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632537 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -154.645 Base-Backbone interact. energy: 0.197 local terms energy: -149.424869 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -614.382792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.382792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.549584 (E_RNA) where: Base-Base interactions energy: -463.889 where: short stacking energy: -178.352 Base-Backbone interact. energy: -0.000 local terms energy: -150.806796 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -579.603136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692153 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.432 local terms energy: -137.904528 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -42.267 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -546.927025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.927025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.174090 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -157.302 Base-Backbone interact. energy: 0.748 local terms energy: -125.426609 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -535.159233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.325529 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -147.912 Base-Backbone interact. energy: 1.832 local terms energy: -133.354244 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -40.825 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -502.375119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.375119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.368680 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.130 local terms energy: -126.133140 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 1.994 (S_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: 40 Temperature: 1.350000 Total energy: -436.980884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.980884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.119099 (E_RNA) where: Base-Base interactions energy: -329.110 where: short stacking energy: -119.041 Base-Backbone interact. energy: -0.462 local terms energy: -114.546987 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -647.252395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.252395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.344133 (E_RNA) where: Base-Base interactions energy: -480.466 where: short stacking energy: -187.545 Base-Backbone interact. energy: -0.006 local terms energy: -166.871612 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -631.078992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.078992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.263474 (E_RNA) where: Base-Base interactions energy: -473.091 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.005 local terms energy: -158.167296 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -632.725164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.725164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.943743 (E_RNA) where: Base-Base interactions energy: -463.161 where: short stacking energy: -178.647 Base-Backbone interact. energy: -0.000 local terms energy: -170.185014 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -617.374112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.374112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.600109 (E_RNA) where: Base-Base interactions energy: -461.723 where: short stacking energy: -172.903 Base-Backbone interact. energy: -0.005 local terms energy: -156.580897 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -565.549602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.799174 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.156 local terms energy: -152.193603 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -589.268036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633298 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -164.231 Base-Backbone interact. energy: -1.382 local terms energy: -144.877429 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -535.781974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.781974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.677514 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -151.354 Base-Backbone interact. energy: -0.276 local terms energy: -123.968615 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -530.854355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.854355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.494949 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -143.578 Base-Backbone interact. energy: -0.070 local terms energy: -131.879898 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -528.900514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.900514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.594041 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -139.792 Base-Backbone interact. energy: 1.397 local terms energy: -137.352662 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -458.613695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.613695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.955479 (E_RNA) where: Base-Base interactions energy: -355.765 where: short stacking energy: -137.122 Base-Backbone interact. energy: -0.981 local terms energy: -114.209765 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 12.342 (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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -643.099144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.099144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.247382 (E_RNA) where: Base-Base interactions energy: -478.701 where: short stacking energy: -181.775 Base-Backbone interact. energy: -0.047 local terms energy: -164.499861 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -644.743881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.743881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.032915 (E_RNA) where: Base-Base interactions energy: -478.061 where: short stacking energy: -181.026 Base-Backbone interact. energy: -0.000 local terms energy: -166.971621 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -51.656 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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -626.787333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.787333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.958176 (E_RNA) where: Base-Base interactions energy: -472.252 where: short stacking energy: -179.919 Base-Backbone interact. energy: -0.000 local terms energy: -156.460303 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -623.281095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.281095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.575321 (E_RNA) where: Base-Base interactions energy: -466.235 where: short stacking energy: -179.838 Base-Backbone interact. energy: -0.000 local terms energy: -158.247200 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -587.298773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.424094 (E_RNA) where: Base-Base interactions energy: -451.011 where: short stacking energy: -165.764 Base-Backbone interact. energy: -1.005 local terms energy: -135.407925 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -568.066086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.066086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698912 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -158.145 Base-Backbone interact. energy: 1.478 local terms energy: -141.563526 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -526.930166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.930166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.475139 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.107 local terms energy: -131.203953 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -528.866188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.477575 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.254 local terms energy: -129.857959 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -527.678916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.905116 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -151.616 Base-Backbone interact. energy: 6.310 local terms energy: -125.257434 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -468.117439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.117439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.494829 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.550 local terms energy: -118.959351 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -643.707883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.707883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.217047 (E_RNA) where: Base-Base interactions energy: -472.209 where: short stacking energy: -179.437 Base-Backbone interact. energy: -0.006 local terms energy: -172.001696 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -640.562714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.562714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.712880 (E_RNA) where: Base-Base interactions energy: -474.701 where: short stacking energy: -179.027 Base-Backbone interact. energy: -0.001 local terms energy: -166.865562 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -639.088058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.088058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.368141 (E_RNA) where: Base-Base interactions energy: -475.231 where: short stacking energy: -183.828 Base-Backbone interact. energy: -0.000 local terms energy: -164.136431 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.385 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -612.096203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.146084 (E_RNA) where: Base-Base interactions energy: -466.379 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.123 local terms energy: -145.644255 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -44.757 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -582.655067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132150 (E_RNA) where: Base-Base interactions energy: -448.495 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.105 local terms energy: -135.428411 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -556.200634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769389 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.558 local terms energy: -130.562439 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -527.018728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.018728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160548 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.201 local terms energy: -137.277249 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -38.568 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -553.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.912990 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.103 local terms energy: -137.442232 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -532.270978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.270978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.886130 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -161.536 Base-Backbone interact. energy: 1.837 local terms energy: -116.531492 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -482.797884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.797884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.820134 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.329 local terms energy: -113.051563 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -643.515119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.515119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.755955 (E_RNA) where: Base-Base interactions energy: -482.244 where: short stacking energy: -182.005 Base-Backbone interact. energy: -1.063 local terms energy: -160.448382 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.640 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -631.714431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.714431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.004545 (E_RNA) where: Base-Base interactions energy: -467.866 where: short stacking energy: -182.000 Base-Backbone interact. energy: -0.011 local terms energy: -164.127314 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -634.848081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.848081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.969559 (E_RNA) where: Base-Base interactions energy: -475.010 where: short stacking energy: -183.133 Base-Backbone interact. energy: -0.001 local terms energy: -159.959098 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -616.766074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.766074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.988478 (E_RNA) where: Base-Base interactions energy: -467.516 where: short stacking energy: -179.351 Base-Backbone interact. energy: -0.001 local terms energy: -149.471760 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -561.519729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.831664 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -156.079 Base-Backbone interact. energy: 2.380 local terms energy: -142.760353 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -36.576 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -570.148693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765459 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.640 local terms energy: -138.907092 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -41.834 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: 44 Temperature: 1.200000 Total energy: -548.272355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916358 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.683 local terms energy: -130.094792 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -515.693951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.693951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.502848 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.279 local terms energy: -123.706140 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -545.642028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.642028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.309268 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.620 local terms energy: -129.234664 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.667 (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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -480.640731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.640731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.426231 (E_RNA) where: Base-Base interactions energy: -382.697 where: short stacking energy: -142.043 Base-Backbone interact. energy: 1.055 local terms energy: -109.135975 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -648.570233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.570233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.866560 (E_RNA) where: Base-Base interactions energy: -489.381 where: short stacking energy: -187.316 Base-Backbone interact. energy: -0.000 local terms energy: -159.485145 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -635.484140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.484140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.074410 (E_RNA) where: Base-Base interactions energy: -471.361 where: short stacking energy: -179.967 Base-Backbone interact. energy: 0.074 local terms energy: -164.787394 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -48.147 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -631.677700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.677700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.037877 (E_RNA) where: Base-Base interactions energy: -468.767 where: short stacking energy: -178.453 Base-Backbone interact. energy: -0.000 local terms energy: -163.270640 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.448 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -616.334937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.334937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.345779 (E_RNA) where: Base-Base interactions energy: -465.861 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.004 local terms energy: -150.481668 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -556.044438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.044438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737781 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -149.433 Base-Backbone interact. energy: 2.486 local terms energy: -140.653297 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -35.367 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: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -580.835931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300826 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -162.499 Base-Backbone interact. energy: -1.020 local terms energy: -139.688809 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -567.499051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.499051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.288577 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -156.189 Base-Backbone interact. energy: 4.703 local terms energy: -146.128200 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -551.741687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.741687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682470 (E_RNA) where: Base-Base interactions energy: -416.403 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.629 local terms energy: -135.650249 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -520.788988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786415 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.424 local terms energy: -117.585518 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -555.387781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.424177 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.002 local terms energy: -131.630355 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -650.666545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.666545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.151517 (E_RNA) where: Base-Base interactions energy: -481.285 where: short stacking energy: -185.472 Base-Backbone interact. energy: -0.377 local terms energy: -169.489960 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.252 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -633.983991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.983991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.530030 (E_RNA) where: Base-Base interactions energy: -469.508 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.028 local terms energy: -164.993728 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -634.615590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.615590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.113015 (E_RNA) where: Base-Base interactions energy: -472.538 where: short stacking energy: -179.085 Base-Backbone interact. energy: -0.001 local terms energy: -162.573633 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -627.463335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.463335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.621945 (E_RNA) where: Base-Base interactions energy: -469.887 where: short stacking energy: -182.400 Base-Backbone interact. energy: -0.394 local terms energy: -157.340570 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -599.930791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.930791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070860 (E_RNA) where: Base-Base interactions energy: -452.203 where: short stacking energy: -172.151 Base-Backbone interact. energy: 0.884 local terms energy: -152.473666 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -565.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797976 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.227 local terms energy: -135.709633 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -573.414450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.967490 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -161.897 Base-Backbone interact. energy: -1.052 local terms energy: -135.719236 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -553.702855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.702855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.393118 (E_RNA) where: Base-Base interactions energy: -416.950 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.952 local terms energy: -136.490763 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -583.481990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.646169 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.002 local terms energy: -145.710003 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -535.586071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.586071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.274793 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -144.420 Base-Backbone interact. energy: 0.051 local terms energy: -127.143557 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -39.034 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: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -651.113251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.113251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.345063 (E_RNA) where: Base-Base interactions energy: -489.663 where: short stacking energy: -187.997 Base-Backbone interact. energy: -0.000 local terms energy: -161.682048 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -638.190455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.190455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.414846 (E_RNA) where: Base-Base interactions energy: -478.977 where: short stacking energy: -183.640 Base-Backbone interact. energy: -0.321 local terms energy: -159.116167 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -625.868220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.868220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.200063 (E_RNA) where: Base-Base interactions energy: -470.060 where: short stacking energy: -181.056 Base-Backbone interact. energy: -0.000 local terms energy: -156.140285 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.166 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -628.862121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.862121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.924492 (E_RNA) where: Base-Base interactions energy: -469.029 where: short stacking energy: -181.083 Base-Backbone interact. energy: -0.002 local terms energy: -159.893040 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -596.285092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.285092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.454812 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.830 local terms energy: -151.982710 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -547.931436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.931436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.542948 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -153.496 Base-Backbone interact. energy: 1.339 local terms energy: -132.691016 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -563.864549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.864549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742267 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.950 local terms energy: -139.774487 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -594.238134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.615447 (E_RNA) where: Base-Base interactions energy: -453.857 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.002 local terms energy: -140.757275 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -46.872 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -567.037862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.629115 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.549 local terms energy: -148.678912 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -42.901 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: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -528.799312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.799312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.389391 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.074 local terms energy: -116.624080 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -646.838002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.838002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.084751 (E_RNA) where: Base-Base interactions energy: -489.903 where: short stacking energy: -183.870 Base-Backbone interact. energy: -0.157 local terms energy: -157.611213 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -635.856840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.856840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.972954 (E_RNA) where: Base-Base interactions energy: -480.033 where: short stacking energy: -182.524 Base-Backbone interact. energy: -0.000 local terms energy: -155.939333 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -632.462082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.462082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.672587 (E_RNA) where: Base-Base interactions energy: -475.827 where: short stacking energy: -183.851 Base-Backbone interact. energy: -0.003 local terms energy: -156.842870 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -615.562223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.562223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.048517 (E_RNA) where: Base-Base interactions energy: -467.685 where: short stacking energy: -183.867 Base-Backbone interact. energy: -0.003 local terms energy: -148.360564 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.479 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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -602.508389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.556198 (E_RNA) where: Base-Base interactions energy: -453.765 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.424 local terms energy: -148.640880 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -539.799063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.799063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.309192 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -155.115 Base-Backbone interact. energy: 3.079 local terms energy: -131.923463 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -612.391212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.391212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.021021 (E_RNA) where: Base-Base interactions energy: -454.314 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.122 local terms energy: -158.584883 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -560.067491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.926717 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -162.690 Base-Backbone interact. energy: -1.664 local terms energy: -127.029175 where: bonds (distance) C4'-P energy: -9.810 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -44.649 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -559.665078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.665078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820354 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.422 local terms energy: -129.570338 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -528.858515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.858515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.583153 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.302 local terms energy: -121.954575 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -644.785694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.785694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.999542 (E_RNA) where: Base-Base interactions energy: -478.594 where: short stacking energy: -181.080 Base-Backbone interact. energy: -0.082 local terms energy: -166.322769 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -632.257833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.257833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.472077 (E_RNA) where: Base-Base interactions energy: -474.638 where: short stacking energy: -181.414 Base-Backbone interact. energy: -0.001 local terms energy: -157.833114 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -50.958 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -625.536401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.536401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.611409 (E_RNA) where: Base-Base interactions energy: -470.004 where: short stacking energy: -175.326 Base-Backbone interact. energy: -0.812 local terms energy: -154.794779 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -614.855200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.855200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.226436 (E_RNA) where: Base-Base interactions energy: -457.892 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.869 local terms energy: -157.431612 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -614.930480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.930480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.392841 (E_RNA) where: Base-Base interactions energy: -457.338 where: short stacking energy: -175.853 Base-Backbone interact. energy: -0.000 local terms energy: -158.054389 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.794 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -605.315124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646167 (E_RNA) where: Base-Base interactions energy: -449.120 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.217 local terms energy: -156.309160 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.265 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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -535.592795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.592795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751355 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.481 local terms energy: -143.502909 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -569.973436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976265 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -153.176 Base-Backbone interact. energy: 2.601 local terms energy: -151.038985 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 1.003 (S_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: 49 Temperature: 1.300000 Total energy: -568.009094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876719 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -155.894 Base-Backbone interact. energy: -1.358 local terms energy: -143.740941 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -511.627646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.627646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.436927 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -148.513 Base-Backbone interact. energy: 0.927 local terms energy: -110.976742 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -647.121125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.121125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.326175 (E_RNA) where: Base-Base interactions energy: -482.075 where: short stacking energy: -188.392 Base-Backbone interact. energy: -0.049 local terms energy: -165.202780 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -633.995138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.995138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.276714 (E_RNA) where: Base-Base interactions energy: -481.668 where: short stacking energy: -185.650 Base-Backbone interact. energy: -0.002 local terms energy: -152.607127 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -632.580818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.580818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.881703 (E_RNA) where: Base-Base interactions energy: -476.801 where: short stacking energy: -185.484 Base-Backbone interact. energy: -0.042 local terms energy: -156.039404 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -606.082376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.255100 (E_RNA) where: Base-Base interactions energy: -455.512 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.722 local terms energy: -150.021333 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -617.178917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.178917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.016541 (E_RNA) where: Base-Base interactions energy: -457.747 where: short stacking energy: -179.281 Base-Backbone interact. energy: -0.001 local terms energy: -160.268643 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -615.356353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.356353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.786246 (E_RNA) where: Base-Base interactions energy: -454.646 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.157 local terms energy: -160.983474 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -554.079852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.562850 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -157.330 Base-Backbone interact. energy: 3.786 local terms energy: -128.823105 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -525.213204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.213204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.660240 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.352 local terms energy: -116.749267 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -35.923 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -560.668204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.668204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128146 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.557 local terms energy: -124.322729 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -532.096944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.096944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942575 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -147.634 Base-Backbone interact. energy: 3.384 local terms energy: -131.318508 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -34.552 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: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -638.987241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.987241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.088977 (E_RNA) where: Base-Base interactions energy: -480.852 where: short stacking energy: -185.478 Base-Backbone interact. energy: -0.001 local terms energy: -158.235210 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.405 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: 51 Temperature: 0.950000 Total energy: -641.867447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.867447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.272507 (E_RNA) where: Base-Base interactions energy: -470.102 where: short stacking energy: -177.084 Base-Backbone interact. energy: -0.029 local terms energy: -172.141985 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.095 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -626.544820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.544820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.895803 (E_RNA) where: Base-Base interactions energy: -464.237 where: short stacking energy: -177.143 Base-Backbone interact. energy: -0.588 local terms energy: -162.071091 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -620.732508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.732508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.951776 (E_RNA) where: Base-Base interactions energy: -459.891 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.000 local terms energy: -161.060609 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -601.316832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.473385 (E_RNA) where: Base-Base interactions energy: -464.239 where: short stacking energy: -170.462 Base-Backbone interact. energy: -1.063 local terms energy: -136.171158 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -622.699289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.699289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.917853 (E_RNA) where: Base-Base interactions energy: -471.822 where: short stacking energy: -181.140 Base-Backbone interact. energy: -0.797 local terms energy: -150.495392 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -573.142732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.360831 (E_RNA) where: Base-Base interactions energy: -432.910 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.076 local terms energy: -140.375312 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -40.583 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -559.764892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.764892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.230310 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.392 local terms energy: -130.537003 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -522.108022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.108022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.277268 (E_RNA) where: Base-Base interactions energy: -395.201 where: short stacking energy: -142.158 Base-Backbone interact. energy: -1.426 local terms energy: -129.191411 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -537.829098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.648587 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -149.486 Base-Backbone interact. energy: 1.353 local terms energy: -140.013383 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -644.248175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.248175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.258517 (E_RNA) where: Base-Base interactions energy: -476.720 where: short stacking energy: -179.348 Base-Backbone interact. energy: -0.000 local terms energy: -167.538521 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -636.400201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.400201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.549073 (E_RNA) where: Base-Base interactions energy: -475.367 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.367 local terms energy: -160.815575 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.449 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: 52 Temperature: 1.000000 Total energy: -629.266408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.266408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.676039 (E_RNA) where: Base-Base interactions energy: -474.438 where: short stacking energy: -186.147 Base-Backbone interact. energy: -0.011 local terms energy: -155.227403 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -620.429212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.429212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.706435 (E_RNA) where: Base-Base interactions energy: -468.728 where: short stacking energy: -179.000 Base-Backbone interact. energy: -0.078 local terms energy: -151.900662 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -617.767027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.767027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.837387 (E_RNA) where: Base-Base interactions energy: -467.225 where: short stacking energy: -176.379 Base-Backbone interact. energy: -0.122 local terms energy: -150.490427 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.349 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -596.944869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.161744 (E_RNA) where: Base-Base interactions energy: -448.639 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.572 local terms energy: -148.455688 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -561.460466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.460466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.850363 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.099 local terms energy: -130.053029 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -40.846 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: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -566.644646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.644646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.862218 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -158.252 Base-Backbone interact. energy: 2.354 local terms energy: -139.018492 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -508.864939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.791857 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.166 local terms energy: -129.344780 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 5.927 (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: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -525.737493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.737493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368137 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -142.233 Base-Backbone interact. energy: -0.061 local terms energy: -142.149187 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -640.643105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.643105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.757221 (E_RNA) where: Base-Base interactions energy: -476.010 where: short stacking energy: -179.868 Base-Backbone interact. energy: -0.005 local terms energy: -164.742076 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.232 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -637.798856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.798856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.841254 (E_RNA) where: Base-Base interactions energy: -478.736 where: short stacking energy: -182.527 Base-Backbone interact. energy: -0.576 local terms energy: -158.529343 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -51.427 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -634.575735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.575735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.780934 (E_RNA) where: Base-Base interactions energy: -471.945 where: short stacking energy: -181.903 Base-Backbone interact. energy: -0.001 local terms energy: -162.834808 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -620.569638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.569638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.786126 (E_RNA) where: Base-Base interactions energy: -460.368 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.122 local terms energy: -160.296047 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -48.321 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -608.489043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.735560 (E_RNA) where: Base-Base interactions energy: -457.694 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.359 local terms energy: -150.683175 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -588.684641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.684641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189893 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.367 local terms energy: -149.377184 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -563.812749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.812749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854617 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.555 local terms energy: -142.139343 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -568.108473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.108473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499431 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -162.754 Base-Backbone interact. energy: 1.784 local terms energy: -134.717030 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -40.129 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -554.848391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.848391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480610 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -151.290 Base-Backbone interact. energy: 0.261 local terms energy: -144.849703 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -505.386855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.386855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553693 (E_RNA) where: Base-Base interactions energy: -377.751 where: short stacking energy: -131.550 Base-Backbone interact. energy: -0.388 local terms energy: -130.415012 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -645.937626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.937626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.133487 (E_RNA) where: Base-Base interactions energy: -483.965 where: short stacking energy: -184.006 Base-Backbone interact. energy: -0.000 local terms energy: -162.168015 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -638.447983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.447983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.463796 (E_RNA) where: Base-Base interactions energy: -482.447 where: short stacking energy: -182.377 Base-Backbone interact. energy: -0.488 local terms energy: -155.529218 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -49.727 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: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -630.170729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.170729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.281620 (E_RNA) where: Base-Base interactions energy: -471.912 where: short stacking energy: -182.302 Base-Backbone interact. energy: -0.044 local terms energy: -158.325626 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -630.689264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.689264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.266501 (E_RNA) where: Base-Base interactions energy: -463.479 where: short stacking energy: -180.113 Base-Backbone interact. energy: -0.703 local terms energy: -167.084494 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.037 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: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -621.173643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.173643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.348668 (E_RNA) where: Base-Base interactions energy: -478.570 where: short stacking energy: -180.531 Base-Backbone interact. energy: -0.090 local terms energy: -142.689114 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -591.411444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.629834 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.689 local terms energy: -147.824482 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -562.989963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.989963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.821343 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -162.664 Base-Backbone interact. energy: 2.457 local terms energy: -133.439891 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -555.852450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.852450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.891116 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.641 local terms energy: -132.299122 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -38.502 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -527.963532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548375 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -148.759 Base-Backbone interact. energy: 0.759 local terms energy: -129.801105 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -514.610551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.610551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.833847 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -135.738 Base-Backbone interact. energy: -0.353 local terms energy: -119.288576 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -34.968 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -656.208096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.208096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.243044 (E_RNA) where: Base-Base interactions energy: -489.166 where: short stacking energy: -191.232 Base-Backbone interact. energy: -0.046 local terms energy: -167.031765 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -638.369261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.369261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.578902 (E_RNA) where: Base-Base interactions energy: -473.408 where: short stacking energy: -182.656 Base-Backbone interact. energy: -0.211 local terms energy: -165.789485 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -620.952726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.952726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.396199 (E_RNA) where: Base-Base interactions energy: -458.066 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.007 local terms energy: -163.323176 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.892 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: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -625.318020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.318020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.579305 (E_RNA) where: Base-Base interactions energy: -461.680 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.003 local terms energy: -163.896337 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.721 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -611.657320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.021762 (E_RNA) where: Base-Base interactions energy: -463.814 where: short stacking energy: -177.144 Base-Backbone interact. energy: -0.041 local terms energy: -148.166847 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -568.486846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892354 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.731 local terms energy: -134.434054 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.446 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -594.539840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722469 (E_RNA) where: Base-Base interactions energy: -445.332 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.052 local terms energy: -149.337672 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -47.317 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -537.275695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.275695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077326 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -146.931 Base-Backbone interact. energy: -0.218 local terms energy: -118.452154 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -533.864020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.792784 (E_RNA) where: Base-Base interactions energy: -402.996 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.509 local terms energy: -135.287603 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -39.409 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -483.501013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.501013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.345182 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -133.072 Base-Backbone interact. energy: 1.351 local terms energy: -120.682927 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -647.370798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.370798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.523559 (E_RNA) where: Base-Base interactions energy: -491.051 where: short stacking energy: -188.015 Base-Backbone interact. energy: -0.156 local terms energy: -156.316673 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -636.638564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.638564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.933205 (E_RNA) where: Base-Base interactions energy: -472.000 where: short stacking energy: -183.187 Base-Backbone interact. energy: -0.042 local terms energy: -164.891060 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -49.864 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -625.262920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.262920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.721486 (E_RNA) where: Base-Base interactions energy: -462.610 where: short stacking energy: -177.034 Base-Backbone interact. energy: 2.215 local terms energy: -165.326574 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -620.181925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.181925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.276379 (E_RNA) where: Base-Base interactions energy: -465.414 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.199 local terms energy: -154.663519 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -50.209 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -615.813789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.813789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.305656 (E_RNA) where: Base-Base interactions energy: -474.459 where: short stacking energy: -178.120 Base-Backbone interact. energy: -0.001 local terms energy: -141.845263 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -49.253 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -570.090259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.068862 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -160.243 Base-Backbone interact. energy: 0.793 local terms energy: -142.051125 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -600.597645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782871 (E_RNA) where: Base-Base interactions energy: -457.785 where: short stacking energy: -179.353 Base-Backbone interact. energy: -0.240 local terms energy: -142.757888 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.604 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: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -541.317095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.317095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.462004 (E_RNA) where: Base-Base interactions energy: -412.850 where: short stacking energy: -146.805 Base-Backbone interact. energy: 1.006 local terms energy: -132.618386 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -505.287762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.287762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.386041 (E_RNA) where: Base-Base interactions energy: -391.557 where: short stacking energy: -132.691 Base-Backbone interact. energy: 3.626 local terms energy: -118.455098 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -522.020606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.020606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.324982 (E_RNA) where: Base-Base interactions energy: -401.692 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.517 local terms energy: -121.115795 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 1.304 (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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -648.314219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.314219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.413324 (E_RNA) where: Base-Base interactions energy: -482.586 where: short stacking energy: -184.945 Base-Backbone interact. energy: -0.001 local terms energy: -165.826573 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -649.109353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.109353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.341032 (E_RNA) where: Base-Base interactions energy: -483.164 where: short stacking energy: -182.874 Base-Backbone interact. energy: -0.000 local terms energy: -168.443024 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -633.425394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.425394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.640018 (E_RNA) where: Base-Base interactions energy: -471.100 where: short stacking energy: -180.356 Base-Backbone interact. energy: -0.008 local terms energy: -162.532038 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.976 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -618.744082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.744082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.951385 (E_RNA) where: Base-Base interactions energy: -470.837 where: short stacking energy: -179.657 Base-Backbone interact. energy: -0.163 local terms energy: -147.952069 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -615.068386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.068386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.159349 (E_RNA) where: Base-Base interactions energy: -465.806 where: short stacking energy: -178.426 Base-Backbone interact. energy: -0.330 local terms energy: -149.023214 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -613.495267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.495267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.643134 (E_RNA) where: Base-Base interactions energy: -465.500 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.006 local terms energy: -148.137439 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -566.215535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.215535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.671626 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -156.035 Base-Backbone interact. energy: 1.715 local terms energy: -133.482633 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -41.980 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -509.868800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.868800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.127634 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -149.552 Base-Backbone interact. energy: 0.076 local terms energy: -115.541320 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 6.259 (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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -519.515386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.515386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.859962 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -143.580 Base-Backbone interact. energy: 0.020 local terms energy: -122.045844 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -523.168759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.876527 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.699 local terms energy: -133.111651 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -37.651 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: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -648.296300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.296300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.615420 (E_RNA) where: Base-Base interactions energy: -485.608 where: short stacking energy: -188.083 Base-Backbone interact. energy: -0.239 local terms energy: -162.767574 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.330 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: 58 Temperature: 0.950000 Total energy: -644.472583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.472583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.746732 (E_RNA) where: Base-Base interactions energy: -478.805 where: short stacking energy: -187.322 Base-Backbone interact. energy: -0.042 local terms energy: -165.899233 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -630.716259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.716259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.818678 (E_RNA) where: Base-Base interactions energy: -471.857 where: short stacking energy: -180.344 Base-Backbone interact. energy: -0.000 local terms energy: -158.961499 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -620.167712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.167712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.303809 (E_RNA) where: Base-Base interactions energy: -466.018 where: short stacking energy: -179.928 Base-Backbone interact. energy: -0.008 local terms energy: -154.278392 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -607.748015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.020256 (E_RNA) where: Base-Base interactions energy: -453.800 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.000 local terms energy: -154.219768 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -617.313689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.313689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.599059 (E_RNA) where: Base-Base interactions energy: -467.539 where: short stacking energy: -176.880 Base-Backbone interact. energy: -0.006 local terms energy: -150.054383 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -578.266556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.302879 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -153.466 Base-Backbone interact. energy: 0.602 local terms energy: -146.873658 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -503.163986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.205379 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -137.964 Base-Backbone interact. energy: 3.904 local terms energy: -118.932262 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -529.212459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.212459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.258702 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -144.834 Base-Backbone interact. energy: 0.979 local terms energy: -127.673396 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -513.297170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.297170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.808371 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.966 local terms energy: -126.529213 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -41.299 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: 59 Temperature: 0.900000 Total energy: -646.064679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.064679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.119676 (E_RNA) where: Base-Base interactions energy: -484.559 where: short stacking energy: -182.711 Base-Backbone interact. energy: -0.000 local terms energy: -161.560812 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.778 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -636.496200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.496200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.636075 (E_RNA) where: Base-Base interactions energy: -478.088 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.000 local terms energy: -158.547288 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -47.711 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -626.953660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.953660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.124032 (E_RNA) where: Base-Base interactions energy: -468.571 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.001 local terms energy: -158.551641 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -46.460 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: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -628.989945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.240586 (E_RNA) where: Base-Base interactions energy: -464.412 where: short stacking energy: -178.084 Base-Backbone interact. energy: -0.176 local terms energy: -164.653273 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -597.885871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993495 (E_RNA) where: Base-Base interactions energy: -459.884 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.285 local terms energy: -137.824072 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -612.291136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.291136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.598059 (E_RNA) where: Base-Base interactions energy: -472.865 where: short stacking energy: -180.804 Base-Backbone interact. energy: -0.001 local terms energy: -139.731689 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -578.331252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591080 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.078 local terms energy: -139.425102 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -560.907694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.907694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492048 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -155.029 Base-Backbone interact. energy: 0.350 local terms energy: -144.314525 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -514.739622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.739622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.964721 (E_RNA) where: Base-Base interactions energy: -403.826 where: short stacking energy: -145.765 Base-Backbone interact. energy: 0.389 local terms energy: -117.527624 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 6.225 (S_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: 59 Temperature: 1.350000 Total energy: -539.696183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782569 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -157.461 Base-Backbone interact. energy: -1.352 local terms energy: -125.420610 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -41.223 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: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -645.116117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.116117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.496523 (E_RNA) where: Base-Base interactions energy: -477.771 where: short stacking energy: -183.006 Base-Backbone interact. energy: -0.279 local terms energy: -167.550843 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.380 (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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -635.619368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.001349 (E_RNA) where: Base-Base interactions energy: -472.208 where: short stacking energy: -181.347 Base-Backbone interact. energy: -0.449 local terms energy: -164.136796 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -622.211103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.211103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.556570 (E_RNA) where: Base-Base interactions energy: -463.923 where: short stacking energy: -179.174 Base-Backbone interact. energy: -0.282 local terms energy: -158.352096 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -623.366639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.366639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.601549 (E_RNA) where: Base-Base interactions energy: -470.824 where: short stacking energy: -181.516 Base-Backbone interact. energy: -0.004 local terms energy: -152.773120 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -614.408513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.408513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.531611 (E_RNA) where: Base-Base interactions energy: -463.604 where: short stacking energy: -177.140 Base-Backbone interact. energy: -0.000 local terms energy: -150.926896 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -49.167 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -607.715404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.715404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216167 (E_RNA) where: Base-Base interactions energy: -458.215 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.157 local terms energy: -149.844306 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -575.494856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.494856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.931041 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.074 local terms energy: -146.224171 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -560.321013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.321013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648243 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -157.839 Base-Backbone interact. energy: 0.494 local terms energy: -139.229330 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -545.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555390 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.642 local terms energy: -126.295567 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -534.983557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.983557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.956042 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -154.377 Base-Backbone interact. energy: 3.130 local terms energy: -126.192592 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -37.169 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: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -642.073071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.073071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.156226 (E_RNA) where: Base-Base interactions energy: -475.101 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.165 local terms energy: -166.890701 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -633.153094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.153094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.298905 (E_RNA) where: Base-Base interactions energy: -471.944 where: short stacking energy: -178.628 Base-Backbone interact. energy: -0.131 local terms energy: -161.223962 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -630.705900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.705900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.911832 (E_RNA) where: Base-Base interactions energy: -478.306 where: short stacking energy: -184.561 Base-Backbone interact. energy: -0.001 local terms energy: -154.872583 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -623.297472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.297472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.375445 (E_RNA) where: Base-Base interactions energy: -464.580 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.042 local terms energy: -158.753610 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -617.909768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.909768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.204913 (E_RNA) where: Base-Base interactions energy: -469.053 where: short stacking energy: -179.967 Base-Backbone interact. energy: -0.001 local terms energy: -149.150437 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -615.297030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.297030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.070687 (E_RNA) where: Base-Base interactions energy: -463.524 where: short stacking energy: -177.343 Base-Backbone interact. energy: -0.003 local terms energy: -152.544467 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -578.567317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.567317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258418 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.072 local terms energy: -143.574071 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -588.704226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161427 (E_RNA) where: Base-Base interactions energy: -446.706 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.489 local terms energy: -143.239577 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -547.443039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.443039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.705400 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -157.739 Base-Backbone interact. energy: 0.638 local terms energy: -127.301411 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -35.639 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -539.828172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.828172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.456961 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.362 local terms energy: -128.648281 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -39.620 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -637.418095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.418095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.467374 (E_RNA) where: Base-Base interactions energy: -473.763 where: short stacking energy: -180.892 Base-Backbone interact. energy: -0.294 local terms energy: -163.409782 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -650.737252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.737252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.873351 (E_RNA) where: Base-Base interactions energy: -481.398 where: short stacking energy: -187.763 Base-Backbone interact. energy: -0.156 local terms energy: -169.319412 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -624.114025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.114025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.421584 (E_RNA) where: Base-Base interactions energy: -464.605 where: short stacking energy: -178.658 Base-Backbone interact. energy: -0.490 local terms energy: -159.326688 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -627.542865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.542865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.692369 (E_RNA) where: Base-Base interactions energy: -464.099 where: short stacking energy: -176.930 Base-Backbone interact. energy: -0.213 local terms energy: -164.191563 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -609.944102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.188053 (E_RNA) where: Base-Base interactions energy: -466.993 where: short stacking energy: -179.509 Base-Backbone interact. energy: -0.022 local terms energy: -143.172227 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.078 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -609.111225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.735739 (E_RNA) where: Base-Base interactions energy: -464.803 where: short stacking energy: -180.676 Base-Backbone interact. energy: -0.001 local terms energy: -144.931949 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -587.360356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.626861 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -165.015 Base-Backbone interact. energy: 1.252 local terms energy: -147.891280 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -575.065502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394405 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -159.204 Base-Backbone interact. energy: 0.296 local terms energy: -135.967689 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -524.234693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.234693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.999667 (E_RNA) where: Base-Base interactions energy: -404.902 where: short stacking energy: -144.803 Base-Backbone interact. energy: 0.919 local terms energy: -123.016352 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -540.822936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.822936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.415359 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -147.197 Base-Backbone interact. energy: 1.522 local terms energy: -127.190064 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -651.294420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.294420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.372732 (E_RNA) where: Base-Base interactions energy: -479.456 where: short stacking energy: -182.926 Base-Backbone interact. energy: -0.003 local terms energy: -171.913000 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -635.057981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.057981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.162186 (E_RNA) where: Base-Base interactions energy: -472.040 where: short stacking energy: -179.515 Base-Backbone interact. energy: -0.000 local terms energy: -163.121930 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -635.212220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.212220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.618984 (E_RNA) where: Base-Base interactions energy: -469.136 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.157 local terms energy: -166.325817 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -620.434458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.434458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.663985 (E_RNA) where: Base-Base interactions energy: -464.658 where: short stacking energy: -179.324 Base-Backbone interact. energy: -0.245 local terms energy: -155.760594 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -619.483123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.483123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.792228 (E_RNA) where: Base-Base interactions energy: -468.501 where: short stacking energy: -176.549 Base-Backbone interact. energy: 1.073 local terms energy: -152.512936 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -607.924359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.924359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.417899 (E_RNA) where: Base-Base interactions energy: -452.265 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.168 local terms energy: -155.985112 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -584.577477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.044338 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.639 local terms energy: -148.959761 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -45.594 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -546.868766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335797 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -158.608 Base-Backbone interact. energy: -1.202 local terms energy: -119.887438 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -37.174 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -560.837663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.503580 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.881 local terms energy: -129.577017 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -44.877 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -536.672450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.202875 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -148.930 Base-Backbone interact. energy: 1.078 local terms energy: -126.860590 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -39.076 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -640.558342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.558342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.719595 (E_RNA) where: Base-Base interactions energy: -478.964 where: short stacking energy: -183.076 Base-Backbone interact. energy: -0.126 local terms energy: -161.629975 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.685 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -641.274939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.274939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.521727 (E_RNA) where: Base-Base interactions energy: -474.540 where: short stacking energy: -181.088 Base-Backbone interact. energy: -0.362 local terms energy: -166.619816 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.988 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: 64 Temperature: 1.000000 Total energy: -626.314657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.314657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.482815 (E_RNA) where: Base-Base interactions energy: -466.693 where: short stacking energy: -177.362 Base-Backbone interact. energy: -0.000 local terms energy: -159.789694 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -49.380 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: 64 Temperature: 1.050000 Total energy: -626.139338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.139338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.346162 (E_RNA) where: Base-Base interactions energy: -475.559 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.001 local terms energy: -150.786174 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -606.877453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997175 (E_RNA) where: Base-Base interactions energy: -456.027 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.003 local terms energy: -150.967595 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -622.396491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.396491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.593435 (E_RNA) where: Base-Base interactions energy: -460.703 where: short stacking energy: -179.193 Base-Backbone interact. energy: -0.319 local terms energy: -161.571860 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -560.336461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.497104 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -163.164 Base-Backbone interact. energy: -1.508 local terms energy: -130.462951 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -606.670514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083572 (E_RNA) where: Base-Base interactions energy: -456.642 where: short stacking energy: -172.389 Base-Backbone interact. energy: 1.142 local terms energy: -151.584224 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.344 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -541.313021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.313021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089474 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -165.049 Base-Backbone interact. energy: 8.015 local terms energy: -118.010559 where: bonds (distance) C4'-P energy: -0.768 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -530.299355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.299355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.485327 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -151.475 Base-Backbone interact. energy: 1.986 local terms energy: -119.085044 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -645.656835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.656835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.763335 (E_RNA) where: Base-Base interactions energy: -480.599 where: short stacking energy: -187.413 Base-Backbone interact. energy: -0.041 local terms energy: -165.122651 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -628.292168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.292168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.636777 (E_RNA) where: Base-Base interactions energy: -469.258 where: short stacking energy: -177.627 Base-Backbone interact. energy: -0.123 local terms energy: -159.255660 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -627.380571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.380571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.479829 (E_RNA) where: Base-Base interactions energy: -475.661 where: short stacking energy: -179.237 Base-Backbone interact. energy: -0.216 local terms energy: -151.602669 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.805 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -623.560810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.560810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.890541 (E_RNA) where: Base-Base interactions energy: -470.151 where: short stacking energy: -178.584 Base-Backbone interact. energy: -0.013 local terms energy: -153.726699 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.053 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -609.882514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.882514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.026972 (E_RNA) where: Base-Base interactions energy: -455.044 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.004 local terms energy: -154.979027 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.499 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: 65 Temperature: 1.150000 Total energy: -617.781273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.781273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.104698 (E_RNA) where: Base-Base interactions energy: -468.418 where: short stacking energy: -180.579 Base-Backbone interact. energy: -0.002 local terms energy: -150.916201 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -565.369432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.723352 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -154.274 Base-Backbone interact. energy: 0.998 local terms energy: -135.877999 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -602.348732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941791 (E_RNA) where: Base-Base interactions energy: -455.199 where: short stacking energy: -179.558 Base-Backbone interact. energy: -0.003 local terms energy: -147.739898 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -518.360027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.360027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.978024 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -147.173 Base-Backbone interact. energy: 4.703 local terms energy: -127.897415 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -40.882 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -527.268484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.268484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.048427 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -150.526 Base-Backbone interact. energy: 3.307 local terms energy: -124.827166 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -637.651987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.651987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.928178 (E_RNA) where: Base-Base interactions energy: -478.800 where: short stacking energy: -180.875 Base-Backbone interact. energy: -0.041 local terms energy: -159.087218 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -648.513409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.513409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.599246 (E_RNA) where: Base-Base interactions energy: -481.678 where: short stacking energy: -183.455 Base-Backbone interact. energy: -0.000 local terms energy: -166.921447 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -640.385689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.385689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.470073 (E_RNA) where: Base-Base interactions energy: -480.199 where: short stacking energy: -181.697 Base-Backbone interact. energy: -0.002 local terms energy: -160.268873 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.464 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -620.100961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.100961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.299198 (E_RNA) where: Base-Base interactions energy: -470.228 where: short stacking energy: -179.667 Base-Backbone interact. energy: -0.002 local terms energy: -150.068960 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.017 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -620.298446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.298446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.452000 (E_RNA) where: Base-Base interactions energy: -462.815 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.414 local terms energy: -157.222745 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.570 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: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -612.725231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.725231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.884727 (E_RNA) where: Base-Base interactions energy: -468.673 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.436 local terms energy: -144.329496 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -612.969771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.969771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.308910 (E_RNA) where: Base-Base interactions energy: -464.778 where: short stacking energy: -177.752 Base-Backbone interact. energy: -0.001 local terms energy: -148.529171 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -555.851365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.851365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.212666 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.137 local terms energy: -140.962219 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -527.194882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.194882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.282042 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -154.381 Base-Backbone interact. energy: 0.987 local terms energy: -123.353476 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -507.437158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.437158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.618660 (E_RNA) where: Base-Base interactions energy: -393.663 where: short stacking energy: -143.884 Base-Backbone interact. energy: 0.005 local terms energy: -117.008042 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -639.451114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.451114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.534049 (E_RNA) where: Base-Base interactions energy: -482.345 where: short stacking energy: -182.161 Base-Backbone interact. energy: -0.001 local terms energy: -157.187738 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -636.993403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.993403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.134116 (E_RNA) where: Base-Base interactions energy: -474.718 where: short stacking energy: -184.093 Base-Backbone interact. energy: -0.042 local terms energy: -162.374013 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.303 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: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -633.139718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.139718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.375551 (E_RNA) where: Base-Base interactions energy: -476.344 where: short stacking energy: -185.595 Base-Backbone interact. energy: -0.041 local terms energy: -156.989968 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -50.162 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -637.122395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.122395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.631553 (E_RNA) where: Base-Base interactions energy: -473.887 where: short stacking energy: -181.844 Base-Backbone interact. energy: -0.156 local terms energy: -163.662569 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -624.345127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.345127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.376650 (E_RNA) where: Base-Base interactions energy: -470.034 where: short stacking energy: -178.028 Base-Backbone interact. energy: -0.051 local terms energy: -154.292028 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -609.722904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.722904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.823285 (E_RNA) where: Base-Base interactions energy: -456.500 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.001 local terms energy: -153.322639 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -616.173582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.173582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.547784 (E_RNA) where: Base-Base interactions energy: -458.536 where: short stacking energy: -180.497 Base-Backbone interact. energy: -0.278 local terms energy: -158.172724 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -581.518127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.518127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765034 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -160.967 Base-Backbone interact. energy: 0.421 local terms energy: -148.750299 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -530.896709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.896709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.221515 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.788 local terms energy: -131.227322 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -544.807805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.807805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122288 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -151.241 Base-Backbone interact. energy: 0.325 local terms energy: -135.197916 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -41.663 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: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -644.809274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.809274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.815660 (E_RNA) where: Base-Base interactions energy: -485.202 where: short stacking energy: -189.324 Base-Backbone interact. energy: -0.001 local terms energy: -159.613023 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -630.863505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.863505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.882989 (E_RNA) where: Base-Base interactions energy: -467.405 where: short stacking energy: -178.640 Base-Backbone interact. energy: -0.001 local terms energy: -163.477122 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -633.420286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.420286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.544118 (E_RNA) where: Base-Base interactions energy: -474.775 where: short stacking energy: -180.739 Base-Backbone interact. energy: -0.240 local terms energy: -158.528902 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -621.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.307122 (E_RNA) where: Base-Base interactions energy: -464.925 where: short stacking energy: -182.346 Base-Backbone interact. energy: -0.174 local terms energy: -157.207403 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.235 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -617.372792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.372792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.679411 (E_RNA) where: Base-Base interactions energy: -458.910 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.001 local terms energy: -159.094752 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -614.028582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.028582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.156973 (E_RNA) where: Base-Base interactions energy: -477.189 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.002 local terms energy: -136.966196 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -573.965220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.334222 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -163.579 Base-Backbone interact. energy: 0.716 local terms energy: -139.486459 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -592.966039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.073512 (E_RNA) where: Base-Base interactions energy: -451.840 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.002 local terms energy: -141.231532 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -47.026 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -531.686557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.686557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.377498 (E_RNA) where: Base-Base interactions energy: -406.272 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.281 local terms energy: -127.362661 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -498.089217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.251693 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.753 local terms energy: -116.918935 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -645.452388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.452388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.658351 (E_RNA) where: Base-Base interactions energy: -484.562 where: short stacking energy: -184.943 Base-Backbone interact. energy: -0.003 local terms energy: -161.094096 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.373 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -637.564654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.564654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.999321 (E_RNA) where: Base-Base interactions energy: -475.819 where: short stacking energy: -182.560 Base-Backbone interact. energy: -0.464 local terms energy: -161.715615 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.785 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: 69 Temperature: 1.000000 Total energy: -632.676035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.676035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.873067 (E_RNA) where: Base-Base interactions energy: -479.197 where: short stacking energy: -181.968 Base-Backbone interact. energy: -0.000 local terms energy: -153.675929 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -616.642520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.642520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.889232 (E_RNA) where: Base-Base interactions energy: -464.059 where: short stacking energy: -179.331 Base-Backbone interact. energy: -0.300 local terms energy: -153.778557 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -624.984689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.984689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.579443 (E_RNA) where: Base-Base interactions energy: -468.741 where: short stacking energy: -180.888 Base-Backbone interact. energy: 0.863 local terms energy: -157.700846 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -608.294843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.294843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.786485 (E_RNA) where: Base-Base interactions energy: -453.193 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.783 local terms energy: -154.810472 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -559.985603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743364 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -157.417 Base-Backbone interact. energy: 1.888 local terms energy: -138.342298 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -39.390 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -590.546673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800941 (E_RNA) where: Base-Base interactions energy: -453.502 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.001 local terms energy: -137.297944 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -529.203347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.203347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.986384 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -155.282 Base-Backbone interact. energy: 0.941 local terms energy: -120.101279 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -488.237598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.237598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.864656 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -134.959 Base-Backbone interact. energy: -1.307 local terms energy: -118.160308 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -638.809236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.809236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.933739 (E_RNA) where: Base-Base interactions energy: -478.909 where: short stacking energy: -179.841 Base-Backbone interact. energy: -0.002 local terms energy: -160.022200 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -639.452388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.452388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.682295 (E_RNA) where: Base-Base interactions energy: -477.638 where: short stacking energy: -181.744 Base-Backbone interact. energy: -0.299 local terms energy: -161.745254 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -631.718700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.718700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.999489 (E_RNA) where: Base-Base interactions energy: -464.820 where: short stacking energy: -176.169 Base-Backbone interact. energy: -0.281 local terms energy: -166.898421 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -631.909204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.909204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.984697 (E_RNA) where: Base-Base interactions energy: -475.530 where: short stacking energy: -181.133 Base-Backbone interact. energy: -0.005 local terms energy: -156.770597 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -621.642476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.642476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.718025 (E_RNA) where: Base-Base interactions energy: -460.480 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.575 local terms energy: -160.663001 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.492 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -619.156217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.156217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.205760 (E_RNA) where: Base-Base interactions energy: -464.665 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.026 local terms energy: -154.514764 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.417 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -593.587941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.587941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970138 (E_RNA) where: Base-Base interactions energy: -460.920 where: short stacking energy: -179.698 Base-Backbone interact. energy: -0.001 local terms energy: -133.049087 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -573.301604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.301604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255067 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.461 local terms energy: -147.881743 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -39.187 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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -506.348778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.348778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.359864 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.846 local terms energy: -108.251933 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -524.026946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.026946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.094805 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -147.577 Base-Backbone interact. energy: 0.323 local terms energy: -134.421940 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -639.619013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.619013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.825640 (E_RNA) where: Base-Base interactions energy: -478.236 where: short stacking energy: -181.104 Base-Backbone interact. energy: -0.000 local terms energy: -161.589680 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -51.016 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: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -639.256855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.256855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.430776 (E_RNA) where: Base-Base interactions energy: -476.780 where: short stacking energy: -182.811 Base-Backbone interact. energy: -0.340 local terms energy: -162.310479 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -641.436438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.436438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.563406 (E_RNA) where: Base-Base interactions energy: -475.975 where: short stacking energy: -186.775 Base-Backbone interact. energy: -0.125 local terms energy: -165.463077 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -630.639365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.639365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.783793 (E_RNA) where: Base-Base interactions energy: -475.739 where: short stacking energy: -181.630 Base-Backbone interact. energy: -0.323 local terms energy: -155.214867 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -624.830505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.830505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.179283 (E_RNA) where: Base-Base interactions energy: -467.771 where: short stacking energy: -182.710 Base-Backbone interact. energy: -0.487 local terms energy: -156.921268 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -604.758352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.758352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974525 (E_RNA) where: Base-Base interactions energy: -456.988 where: short stacking energy: -180.891 Base-Backbone interact. energy: -0.001 local terms energy: -147.985912 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -615.206401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.206401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.340008 (E_RNA) where: Base-Base interactions energy: -456.932 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.001 local terms energy: -158.407395 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -540.351922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.712590 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.874 local terms energy: -142.043920 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 4.361 (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: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -536.143749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.143749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.396899 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.400 local terms energy: -139.760560 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -530.045411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.045411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777454 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -150.757 Base-Backbone interact. energy: 1.280 local terms energy: -131.290497 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -648.887456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.887456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.028979 (E_RNA) where: Base-Base interactions energy: -479.969 where: short stacking energy: -189.441 Base-Backbone interact. energy: -0.198 local terms energy: -168.862387 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.888 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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -633.706426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.706426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.029610 (E_RNA) where: Base-Base interactions energy: -480.301 where: short stacking energy: -184.014 Base-Backbone interact. energy: -0.041 local terms energy: -153.687758 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.688 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -630.898849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.898849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.969599 (E_RNA) where: Base-Base interactions energy: -477.200 where: short stacking energy: -179.458 Base-Backbone interact. energy: -0.000 local terms energy: -153.769481 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.294 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -620.561030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.561030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.600653 (E_RNA) where: Base-Base interactions energy: -464.028 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.000 local terms energy: -156.572114 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.234 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -623.927421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.927421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.040311 (E_RNA) where: Base-Base interactions energy: -470.891 where: short stacking energy: -178.888 Base-Backbone interact. energy: -0.044 local terms energy: -153.105461 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -51.079 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -612.166909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.513139 (E_RNA) where: Base-Base interactions energy: -459.564 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.001 local terms energy: -152.948067 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -605.640789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.086367 (E_RNA) where: Base-Base interactions energy: -453.310 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.007 local terms energy: -152.768958 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -523.237391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.237391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.644703 (E_RNA) where: Base-Base interactions energy: -403.567 where: short stacking energy: -144.035 Base-Backbone interact. energy: 1.160 local terms energy: -127.237581 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 6.407 (S_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: 72 Temperature: 1.300000 Total energy: -526.299698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.299698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.685822 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -143.927 Base-Backbone interact. energy: 1.155 local terms energy: -134.433448 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -523.620970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.620970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.003467 (E_RNA) where: Base-Base interactions energy: -406.316 where: short stacking energy: -151.629 Base-Backbone interact. energy: 0.243 local terms energy: -122.099709 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -646.661829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.661829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.194228 (E_RNA) where: Base-Base interactions energy: -477.625 where: short stacking energy: -189.214 Base-Backbone interact. energy: -0.166 local terms energy: -169.404020 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.899 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -641.661810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.661810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.728272 (E_RNA) where: Base-Base interactions energy: -479.213 where: short stacking energy: -179.358 Base-Backbone interact. energy: -0.164 local terms energy: -162.351720 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.030 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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -631.188139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.188139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.319086 (E_RNA) where: Base-Base interactions energy: -479.739 where: short stacking energy: -182.463 Base-Backbone interact. energy: -0.003 local terms energy: -151.577678 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.150 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -618.478027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.478027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.806845 (E_RNA) where: Base-Base interactions energy: -468.227 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.001 local terms energy: -151.651728 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -624.725437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.725437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.026691 (E_RNA) where: Base-Base interactions energy: -464.987 where: short stacking energy: -181.190 Base-Backbone interact. energy: -0.742 local terms energy: -159.297400 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -607.376938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.376938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.532578 (E_RNA) where: Base-Base interactions energy: -460.463 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.001 local terms energy: -147.068343 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -607.604531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.604531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.184724 (E_RNA) where: Base-Base interactions energy: -448.224 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.164 local terms energy: -159.796844 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -537.607624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.607624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.616419 (E_RNA) where: Base-Base interactions energy: -405.463 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.547 local terms energy: -134.606214 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 3.009 (S_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: 73 Temperature: 1.300000 Total energy: -529.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.119012 (E_RNA) where: Base-Base interactions energy: -410.188 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.568 local terms energy: -127.363219 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -514.008207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.008207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.008600 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.200 local terms energy: -126.465994 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -646.063969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.063969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.188836 (E_RNA) where: Base-Base interactions energy: -475.476 where: short stacking energy: -181.605 Base-Backbone interact. energy: -0.252 local terms energy: -170.460797 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -633.204788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.204788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.273707 (E_RNA) where: Base-Base interactions energy: -476.062 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.045 local terms energy: -157.166612 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -48.641 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -639.822822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.822822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.906417 (E_RNA) where: Base-Base interactions energy: -474.523 where: short stacking energy: -176.346 Base-Backbone interact. energy: -0.002 local terms energy: -165.381276 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.110 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: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -628.276652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.276652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.839106 (E_RNA) where: Base-Base interactions energy: -467.064 where: short stacking energy: -178.820 Base-Backbone interact. energy: -0.004 local terms energy: -161.771455 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -612.690039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.690039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.080253 (E_RNA) where: Base-Base interactions energy: -459.051 where: short stacking energy: -174.339 Base-Backbone interact. energy: -0.002 local terms energy: -154.027307 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -617.804708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.804708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.937008 (E_RNA) where: Base-Base interactions energy: -473.169 where: short stacking energy: -177.902 Base-Backbone interact. energy: -0.012 local terms energy: -144.755801 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -552.647696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.647696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661817 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -155.749 Base-Backbone interact. energy: -1.240 local terms energy: -126.616847 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -37.417 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -592.772091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254613 (E_RNA) where: Base-Base interactions energy: -448.234 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.002 local terms energy: -145.017867 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -47.133 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -532.461078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.461078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838007 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.440 local terms energy: -130.440192 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -531.680380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.680380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531366 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.696 local terms energy: -129.599327 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -638.195275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.195275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.873357 (E_RNA) where: Base-Base interactions energy: -476.647 where: short stacking energy: -184.376 Base-Backbone interact. energy: -0.001 local terms energy: -162.225337 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -630.097480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.097480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.288291 (E_RNA) where: Base-Base interactions energy: -473.633 where: short stacking energy: -179.479 Base-Backbone interact. energy: -0.001 local terms energy: -156.653362 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.465 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -630.317401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.317401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.582226 (E_RNA) where: Base-Base interactions energy: -475.145 where: short stacking energy: -183.972 Base-Backbone interact. energy: -0.005 local terms energy: -155.432254 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -626.634387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.634387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.292325 (E_RNA) where: Base-Base interactions energy: -464.677 where: short stacking energy: -179.014 Base-Backbone interact. energy: -0.001 local terms energy: -162.614634 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -613.381770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.381770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.650757 (E_RNA) where: Base-Base interactions energy: -466.770 where: short stacking energy: -179.593 Base-Backbone interact. energy: -0.000 local terms energy: -146.880139 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -553.184129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.184129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947155 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -146.030 Base-Backbone interact. energy: -0.722 local terms energy: -139.293047 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -607.755586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013628 (E_RNA) where: Base-Base interactions energy: -456.158 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.002 local terms energy: -151.852870 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -599.841078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384138 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.001 local terms energy: -160.474149 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -503.521938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.521938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.105169 (E_RNA) where: Base-Base interactions energy: -388.076 where: short stacking energy: -150.071 Base-Backbone interact. energy: -1.234 local terms energy: -122.627387 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -578.581602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186133 (E_RNA) where: Base-Base interactions energy: -447.600 where: short stacking energy: -176.948 Base-Backbone interact. energy: 0.118 local terms energy: -131.704230 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -45.910 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: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -642.660103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.660103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.883509 (E_RNA) where: Base-Base interactions energy: -485.647 where: short stacking energy: -183.622 Base-Backbone interact. energy: -0.005 local terms energy: -157.231473 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -639.881977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.881977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.327520 (E_RNA) where: Base-Base interactions energy: -479.538 where: short stacking energy: -182.553 Base-Backbone interact. energy: -0.041 local terms energy: -160.747945 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -631.637552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.637552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.951994 (E_RNA) where: Base-Base interactions energy: -475.075 where: short stacking energy: -178.853 Base-Backbone interact. energy: -0.002 local terms energy: -157.402726 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -626.058587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.058587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.272164 (E_RNA) where: Base-Base interactions energy: -469.629 where: short stacking energy: -179.623 Base-Backbone interact. energy: -0.001 local terms energy: -156.641419 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -614.313733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.313733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.916455 (E_RNA) where: Base-Base interactions energy: -462.392 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.005 local terms energy: -152.519672 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -557.005856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.005856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.973479 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -151.676 Base-Backbone interact. energy: 0.408 local terms energy: -140.023766 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -38.493 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -607.022217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.022217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.431436 (E_RNA) where: Base-Base interactions energy: -462.083 where: short stacking energy: -177.937 Base-Backbone interact. energy: -0.001 local terms energy: -145.347759 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -47.768 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: 76 Temperature: 1.250000 Total energy: -596.595381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.205522 (E_RNA) where: Base-Base interactions energy: -454.879 where: short stacking energy: -175.841 Base-Backbone interact. energy: -0.205 local terms energy: -142.120656 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -590.497935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.497935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838192 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.122 local terms energy: -146.806597 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -507.270071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.270071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.037103 (E_RNA) where: Base-Base interactions energy: -387.575 where: short stacking energy: -143.528 Base-Backbone interact. energy: -1.190 local terms energy: -123.981297 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -647.681957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.681957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.811162 (E_RNA) where: Base-Base interactions energy: -482.168 where: short stacking energy: -183.268 Base-Backbone interact. energy: -0.002 local terms energy: -165.640489 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -633.660784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.660784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.753427 (E_RNA) where: Base-Base interactions energy: -476.164 where: short stacking energy: -180.410 Base-Backbone interact. energy: -0.001 local terms energy: -157.741026 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -634.241994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.241994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.528210 (E_RNA) where: Base-Base interactions energy: -474.976 where: short stacking energy: -187.239 Base-Backbone interact. energy: -0.575 local terms energy: -158.976519 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.761 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: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -619.048222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.048222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.345854 (E_RNA) where: Base-Base interactions energy: -453.906 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.001 local terms energy: -165.439640 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -619.247794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.247794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.171908 (E_RNA) where: Base-Base interactions energy: -466.878 where: short stacking energy: -180.727 Base-Backbone interact. energy: -0.163 local terms energy: -153.130759 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.117 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: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -611.893136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.215715 (E_RNA) where: Base-Base interactions energy: -462.576 where: short stacking energy: -177.688 Base-Backbone interact. energy: -0.054 local terms energy: -149.585933 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -47.268 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -546.482273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.308556 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.285 local terms energy: -127.429460 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -604.875747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.875747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.315864 (E_RNA) where: Base-Base interactions energy: -462.798 where: short stacking energy: -179.992 Base-Backbone interact. energy: -1.023 local terms energy: -141.494933 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -588.864338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116370 (E_RNA) where: Base-Base interactions energy: -449.018 where: short stacking energy: -173.930 Base-Backbone interact. energy: -0.239 local terms energy: -139.858892 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -46.175 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -503.099030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.099030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.238327 (E_RNA) where: Base-Base interactions energy: -400.624 where: short stacking energy: -143.413 Base-Backbone interact. energy: -0.624 local terms energy: -110.462586 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -643.590282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.590282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.873364 (E_RNA) where: Base-Base interactions energy: -481.703 where: short stacking energy: -184.326 Base-Backbone interact. energy: -0.002 local terms energy: -164.732366 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -631.497830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.497830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.614268 (E_RNA) where: Base-Base interactions energy: -471.832 where: short stacking energy: -176.581 Base-Backbone interact. energy: -0.575 local terms energy: -159.337687 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -624.588585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.588585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.955154 (E_RNA) where: Base-Base interactions energy: -467.069 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.002 local terms energy: -157.883378 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -47.423 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -619.550044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.550044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.668495 (E_RNA) where: Base-Base interactions energy: -467.698 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.015 local terms energy: -152.816563 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -623.673583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.673583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.137243 (E_RNA) where: Base-Base interactions energy: -466.393 where: short stacking energy: -181.357 Base-Backbone interact. energy: -0.543 local terms energy: -157.200563 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.528 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -589.550044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581797 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.001 local terms energy: -147.993413 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -603.431614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.431614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.602868 (E_RNA) where: Base-Base interactions energy: -468.046 where: short stacking energy: -175.904 Base-Backbone interact. energy: -0.314 local terms energy: -135.242744 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -539.619425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.619425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493057 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -153.461 Base-Backbone interact. energy: 3.560 local terms energy: -132.097913 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -39.172 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -582.978190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.978190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.156773 (E_RNA) where: Base-Base interactions energy: -445.906 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.001 local terms energy: -137.250406 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -43.829 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -505.030412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.030412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.428008 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.618 local terms energy: -127.539449 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 11.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -644.016468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.016468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.146055 (E_RNA) where: Base-Base interactions energy: -476.425 where: short stacking energy: -181.226 Base-Backbone interact. energy: -0.012 local terms energy: -167.725185 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -634.847807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.847807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.037207 (E_RNA) where: Base-Base interactions energy: -477.761 where: short stacking energy: -180.825 Base-Backbone interact. energy: -0.278 local terms energy: -156.999002 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -631.582931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.582931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.671774 (E_RNA) where: Base-Base interactions energy: -474.531 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.041 local terms energy: -157.100121 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -622.970680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.970680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.309393 (E_RNA) where: Base-Base interactions energy: -470.520 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.156 local terms energy: -152.632742 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.528 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: 79 Temperature: 1.100000 Total energy: -621.222293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.222293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.566971 (E_RNA) where: Base-Base interactions energy: -472.709 where: short stacking energy: -179.785 Base-Backbone interact. energy: -0.044 local terms energy: -148.813729 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -611.053400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.053400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.371058 (E_RNA) where: Base-Base interactions energy: -463.027 where: short stacking energy: -175.608 Base-Backbone interact. energy: -0.241 local terms energy: -148.103637 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.270 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -585.845119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.845119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447109 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.042 local terms energy: -142.242264 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -46.634 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -590.708667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.126027 (E_RNA) where: Base-Base interactions energy: -457.478 where: short stacking energy: -177.048 Base-Backbone interact. energy: -0.042 local terms energy: -133.606110 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -538.085081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.085081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625405 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -155.670 Base-Backbone interact. energy: 0.397 local terms energy: -122.211966 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -514.754816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.754816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.825805 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -145.331 Base-Backbone interact. energy: -1.252 local terms energy: -118.427403 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -644.494642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.494642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.901010 (E_RNA) where: Base-Base interactions energy: -479.682 where: short stacking energy: -192.177 Base-Backbone interact. energy: -0.240 local terms energy: -164.987960 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -626.459721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.459721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.882463 (E_RNA) where: Base-Base interactions energy: -464.726 where: short stacking energy: -175.969 Base-Backbone interact. energy: -0.414 local terms energy: -161.742674 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.484 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -631.736984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.736984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.122513 (E_RNA) where: Base-Base interactions energy: -461.173 where: short stacking energy: -178.115 Base-Backbone interact. energy: -0.001 local terms energy: -170.948574 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -50.503 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -634.685425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.685425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.865025 (E_RNA) where: Base-Base interactions energy: -467.039 where: short stacking energy: -177.572 Base-Backbone interact. energy: -0.000 local terms energy: -167.825331 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -612.597413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.597413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.978970 (E_RNA) where: Base-Base interactions energy: -461.860 where: short stacking energy: -176.471 Base-Backbone interact. energy: -0.080 local terms energy: -151.421800 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -616.484799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.484799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.107252 (E_RNA) where: Base-Base interactions energy: -463.649 where: short stacking energy: -179.001 Base-Backbone interact. energy: -0.002 local terms energy: -153.455739 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.581 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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -602.171142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.658545 (E_RNA) where: Base-Base interactions energy: -452.368 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.000 local terms energy: -150.289662 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -591.606840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824363 (E_RNA) where: Base-Base interactions energy: -451.628 where: short stacking energy: -174.312 Base-Backbone interact. energy: -0.618 local terms energy: -139.578289 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -508.469452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.469452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.262770 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -138.998 Base-Backbone interact. energy: 2.581 local terms energy: -129.167404 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -530.651809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.651809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.582449 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -148.608 Base-Backbone interact. energy: 0.154 local terms energy: -130.616302 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -651.763211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.763211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.918251 (E_RNA) where: Base-Base interactions energy: -483.252 where: short stacking energy: -190.183 Base-Backbone interact. energy: -0.004 local terms energy: -168.680061 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -632.698029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.698029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.393042 (E_RNA) where: Base-Base interactions energy: -477.355 where: short stacking energy: -182.069 Base-Backbone interact. energy: -0.157 local terms energy: -155.881447 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -642.311468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.311468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.381134 (E_RNA) where: Base-Base interactions energy: -475.611 where: short stacking energy: -181.048 Base-Backbone interact. energy: -0.211 local terms energy: -166.558569 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -637.086792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.086792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.241698 (E_RNA) where: Base-Base interactions energy: -469.372 where: short stacking energy: -177.093 Base-Backbone interact. energy: -0.041 local terms energy: -167.828894 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -52.407 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: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -615.240908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.240908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.387484 (E_RNA) where: Base-Base interactions energy: -464.620 where: short stacking energy: -176.909 Base-Backbone interact. energy: -0.003 local terms energy: -150.764441 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.315 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -603.706899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841902 (E_RNA) where: Base-Base interactions energy: -456.710 where: short stacking energy: -175.776 Base-Backbone interact. energy: -0.001 local terms energy: -150.458747 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -605.106722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.106722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.797198 (E_RNA) where: Base-Base interactions energy: -453.962 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.291 local terms energy: -151.543689 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -595.521401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640189 (E_RNA) where: Base-Base interactions energy: -456.103 where: short stacking energy: -164.175 Base-Backbone interact. energy: 0.011 local terms energy: -139.547889 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -44.856 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -515.062878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.062878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.478135 (E_RNA) where: Base-Base interactions energy: -379.337 where: short stacking energy: -140.824 Base-Backbone interact. energy: -1.330 local terms energy: -139.810970 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -530.672665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.672665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.885550 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -143.407 Base-Backbone interact. energy: -1.578 local terms energy: -137.120576 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -645.316512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.316512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.348908 (E_RNA) where: Base-Base interactions energy: -485.857 where: short stacking energy: -183.092 Base-Backbone interact. energy: -0.001 local terms energy: -161.723730 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -640.834935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.834935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.960921 (E_RNA) where: Base-Base interactions energy: -477.017 where: short stacking energy: -180.087 Base-Backbone interact. energy: -0.606 local terms energy: -163.337092 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -632.678688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.678688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.962146 (E_RNA) where: Base-Base interactions energy: -466.270 where: short stacking energy: -180.029 Base-Backbone interact. energy: -0.002 local terms energy: -166.690130 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.070 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -632.738638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.738638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.207860 (E_RNA) where: Base-Base interactions energy: -468.838 where: short stacking energy: -178.839 Base-Backbone interact. energy: -0.002 local terms energy: -164.367745 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -621.301098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.301098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.349945 (E_RNA) where: Base-Base interactions energy: -469.274 where: short stacking energy: -178.538 Base-Backbone interact. energy: -0.000 local terms energy: -152.075921 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.046 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -615.481153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.481153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.663822 (E_RNA) where: Base-Base interactions energy: -457.210 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.157 local terms energy: -158.297471 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.186 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -626.520219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.520219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.759486 (E_RNA) where: Base-Base interactions energy: -462.841 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.015 local terms energy: -163.903088 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.337 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -602.312761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.312761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553612 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.462 local terms energy: -158.764034 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.729 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: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -536.617574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.617574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.977635 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.103 local terms energy: -130.918468 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -519.156049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.156049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.300419 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -146.831 Base-Backbone interact. energy: -1.315 local terms energy: -127.398727 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -643.557127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.557127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.794366 (E_RNA) where: Base-Base interactions energy: -476.623 where: short stacking energy: -184.059 Base-Backbone interact. energy: -0.001 local terms energy: -167.170576 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -52.250 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: 83 Temperature: 0.950000 Total energy: -639.373737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.373737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.655103 (E_RNA) where: Base-Base interactions energy: -474.198 where: short stacking energy: -182.759 Base-Backbone interact. energy: -0.001 local terms energy: -165.456406 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.865 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -629.095152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.095152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.468915 (E_RNA) where: Base-Base interactions energy: -469.369 where: short stacking energy: -180.847 Base-Backbone interact. energy: -0.434 local terms energy: -159.666773 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.536 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -628.165020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.165020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.722311 (E_RNA) where: Base-Base interactions energy: -462.285 where: short stacking energy: -181.830 Base-Backbone interact. energy: -0.000 local terms energy: -166.437398 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -624.675991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.675991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.920981 (E_RNA) where: Base-Base interactions energy: -469.117 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.281 local terms energy: -155.522446 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -615.040345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.040345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.471310 (E_RNA) where: Base-Base interactions energy: -462.116 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.122 local terms energy: -153.359943 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -602.503190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837912 (E_RNA) where: Base-Base interactions energy: -451.889 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.160 local terms energy: -150.788497 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -561.649874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158348 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.932 local terms energy: -143.911686 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 3.508 (S_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: -584.798609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.798609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305875 (E_RNA) where: Base-Base interactions energy: -451.505 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.015 local terms energy: -133.786105 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -51.494 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -503.276943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.802788 (E_RNA) where: Base-Base interactions energy: -384.012 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.601 local terms energy: -123.474428 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -641.320318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.320318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.390712 (E_RNA) where: Base-Base interactions energy: -476.133 where: short stacking energy: -183.614 Base-Backbone interact. energy: -0.001 local terms energy: -165.257208 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -640.875262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.875262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.170491 (E_RNA) where: Base-Base interactions energy: -473.304 where: short stacking energy: -182.695 Base-Backbone interact. energy: -0.105 local terms energy: -167.760853 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -50.992 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -644.110883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.110883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.270333 (E_RNA) where: Base-Base interactions energy: -475.661 where: short stacking energy: -180.339 Base-Backbone interact. energy: -0.123 local terms energy: -168.485575 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -616.328793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.328793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.691205 (E_RNA) where: Base-Base interactions energy: -463.387 where: short stacking energy: -179.165 Base-Backbone interact. energy: -0.291 local terms energy: -153.403332 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -611.024519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.024519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.385318 (E_RNA) where: Base-Base interactions energy: -467.249 where: short stacking energy: -177.603 Base-Backbone interact. energy: -0.002 local terms energy: -144.134965 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -45.225 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -611.921403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.921403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.263107 (E_RNA) where: Base-Base interactions energy: -459.052 where: short stacking energy: -180.383 Base-Backbone interact. energy: -0.241 local terms energy: -152.970624 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -600.256973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.256973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342851 (E_RNA) where: Base-Base interactions energy: -464.894 where: short stacking energy: -176.952 Base-Backbone interact. energy: -0.024 local terms energy: -135.424626 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -546.337507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.337507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.690631 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -153.146 Base-Backbone interact. energy: 4.097 local terms energy: -132.221731 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -573.298294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484445 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.027 local terms energy: -137.583471 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -49.096 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -510.156466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.156466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.766569 (E_RNA) where: Base-Base interactions energy: -388.988 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.831 local terms energy: -124.947504 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 4.610 (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: 85 Temperature: 0.900000 Total energy: -644.774514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.774514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.949010 (E_RNA) where: Base-Base interactions energy: -490.158 where: short stacking energy: -187.891 Base-Backbone interact. energy: -0.300 local terms energy: -154.491523 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.730 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -627.961340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.961340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.108642 (E_RNA) where: Base-Base interactions energy: -473.644 where: short stacking energy: -180.661 Base-Backbone interact. energy: -0.202 local terms energy: -154.262720 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -632.299843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.299843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.504250 (E_RNA) where: Base-Base interactions energy: -474.734 where: short stacking energy: -177.526 Base-Backbone interact. energy: -0.000 local terms energy: -157.770216 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -52.667 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -634.072995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.072995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.169530 (E_RNA) where: Base-Base interactions energy: -471.711 where: short stacking energy: -182.706 Base-Backbone interact. energy: -0.001 local terms energy: -162.457607 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -617.117491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.117491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.546780 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.587 local terms energy: -161.950944 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -604.077795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732292 (E_RNA) where: Base-Base interactions energy: -450.050 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.002 local terms energy: -154.680323 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.008 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -593.077500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783690 (E_RNA) where: Base-Base interactions energy: -448.022 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.000 local terms energy: -145.761256 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -585.186583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.186583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420555 (E_RNA) where: Base-Base interactions energy: -444.039 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.006 local terms energy: -141.375263 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -47.414 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -539.039242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.039242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.310562 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -145.610 Base-Backbone interact. energy: 2.886 local terms energy: -129.829094 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.071 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -519.282373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.801482 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.901 local terms energy: -135.900205 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 6.519 (S_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: -662.075264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.075264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.173072 (E_RNA) where: Base-Base interactions energy: -490.898 where: short stacking energy: -189.031 Base-Backbone interact. energy: -0.124 local terms energy: -171.151547 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -632.683642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.683642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.022928 (E_RNA) where: Base-Base interactions energy: -469.137 where: short stacking energy: -177.839 Base-Backbone interact. energy: -0.003 local terms energy: -163.882922 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -636.979171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.979171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.346245 (E_RNA) where: Base-Base interactions energy: -470.325 where: short stacking energy: -179.212 Base-Backbone interact. energy: -0.000 local terms energy: -167.021037 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -48.709 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: 86 Temperature: 1.050000 Total energy: -628.966165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.966165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.134651 (E_RNA) where: Base-Base interactions energy: -470.340 where: short stacking energy: -186.386 Base-Backbone interact. energy: 0.784 local terms energy: -159.578856 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -621.096038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.096038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.328496 (E_RNA) where: Base-Base interactions energy: -461.552 where: short stacking energy: -182.110 Base-Backbone interact. energy: -0.592 local terms energy: -159.184783 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -600.474957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613150 (E_RNA) where: Base-Base interactions energy: -466.076 where: short stacking energy: -178.893 Base-Backbone interact. energy: -0.002 local terms energy: -134.535329 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -605.333927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.333927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.409661 (E_RNA) where: Base-Base interactions energy: -462.196 where: short stacking energy: -176.809 Base-Backbone interact. energy: -0.241 local terms energy: -142.972588 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.471 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -591.838530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.838530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122992 (E_RNA) where: Base-Base interactions energy: -453.079 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.041 local terms energy: -139.002736 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -518.661600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.661600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135643 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -146.858 Base-Backbone interact. energy: -1.520 local terms energy: -118.626909 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 6.474 (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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -524.514462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.514462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.597825 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.479 local terms energy: -132.846577 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -644.177101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.177101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.358140 (E_RNA) where: Base-Base interactions energy: -482.977 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.252 local terms energy: -161.129959 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -640.578417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.578417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.813491 (E_RNA) where: Base-Base interactions energy: -472.563 where: short stacking energy: -180.710 Base-Backbone interact. energy: -0.000 local terms energy: -168.250449 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -638.612968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.612968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.662285 (E_RNA) where: Base-Base interactions energy: -474.327 where: short stacking energy: -178.141 Base-Backbone interact. energy: -0.217 local terms energy: -164.118257 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -631.376525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.376525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.726278 (E_RNA) where: Base-Base interactions energy: -475.415 where: short stacking energy: -180.566 Base-Backbone interact. energy: -0.001 local terms energy: -156.310444 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -619.468115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.468115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.545985 (E_RNA) where: Base-Base interactions energy: -468.834 where: short stacking energy: -180.364 Base-Backbone interact. energy: -0.041 local terms energy: -150.670554 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -613.352182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.352182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.362996 (E_RNA) where: Base-Base interactions energy: -465.901 where: short stacking energy: -175.680 Base-Backbone interact. energy: -0.005 local terms energy: -147.457086 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.011 (S_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: 87 Temperature: 1.200000 Total energy: -597.144656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.144656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581432 (E_RNA) where: Base-Base interactions energy: -448.401 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.632 local terms energy: -148.548723 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -46.294 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -592.540712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.540712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.882964 (E_RNA) where: Base-Base interactions energy: -454.655 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.908 local terms energy: -137.319698 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -522.622101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.622101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.273191 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.985 local terms energy: -128.787942 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 4.651 (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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -532.623595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.623595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.651380 (E_RNA) where: Base-Base interactions energy: -412.964 where: short stacking energy: -146.183 Base-Backbone interact. energy: 1.651 local terms energy: -122.338741 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -647.797734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.797734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.245898 (E_RNA) where: Base-Base interactions energy: -485.421 where: short stacking energy: -185.080 Base-Backbone interact. energy: -0.041 local terms energy: -162.784132 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -643.478722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.478722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.856985 (E_RNA) where: Base-Base interactions energy: -485.609 where: short stacking energy: -185.567 Base-Backbone interact. energy: -0.001 local terms energy: -158.247586 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.390 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -637.445084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.445084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.658153 (E_RNA) where: Base-Base interactions energy: -479.172 where: short stacking energy: -179.158 Base-Backbone interact. energy: -0.041 local terms energy: -158.444802 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -634.382941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.382941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.671770 (E_RNA) where: Base-Base interactions energy: -472.326 where: short stacking energy: -184.196 Base-Backbone interact. energy: -0.000 local terms energy: -162.345775 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -616.136010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.136010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.819989 (E_RNA) where: Base-Base interactions energy: -459.037 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.002 local terms energy: -157.780578 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -620.218840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.218840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.771418 (E_RNA) where: Base-Base interactions energy: -462.181 where: short stacking energy: -178.781 Base-Backbone interact. energy: -0.000 local terms energy: -159.754733 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -599.670354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.670354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.052377 (E_RNA) where: Base-Base interactions energy: -454.735 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.001 local terms energy: -145.316403 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -606.169398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.169398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.382002 (E_RNA) where: Base-Base interactions energy: -459.394 where: short stacking energy: -179.569 Base-Backbone interact. energy: -0.001 local terms energy: -146.986679 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -533.631047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.631047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.033474 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -150.284 Base-Backbone interact. energy: 3.843 local terms energy: -128.485494 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 3.402 (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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -508.935871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.935871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773600 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -139.818 Base-Backbone interact. energy: 0.295 local terms energy: -129.612246 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -646.716096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.716096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.078455 (E_RNA) where: Base-Base interactions energy: -486.085 where: short stacking energy: -188.187 Base-Backbone interact. energy: -0.000 local terms energy: -160.993281 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -642.927454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.927454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.480827 (E_RNA) where: Base-Base interactions energy: -477.316 where: short stacking energy: -178.436 Base-Backbone interact. energy: -0.123 local terms energy: -166.042139 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -629.350579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.350579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.608912 (E_RNA) where: Base-Base interactions energy: -477.329 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.001 local terms energy: -152.279160 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -629.203032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.203032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.377405 (E_RNA) where: Base-Base interactions energy: -472.243 where: short stacking energy: -180.012 Base-Backbone interact. energy: -0.000 local terms energy: -157.133809 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.417 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -624.256310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.256310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.516467 (E_RNA) where: Base-Base interactions energy: -470.622 where: short stacking energy: -183.615 Base-Backbone interact. energy: -0.000 local terms energy: -153.894716 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -616.931432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.931432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.962692 (E_RNA) where: Base-Base interactions energy: -460.458 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.003 local terms energy: -156.501643 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -609.749009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.749009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.148038 (E_RNA) where: Base-Base interactions energy: -461.589 where: short stacking energy: -179.051 Base-Backbone interact. energy: -0.004 local terms energy: -148.555333 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -590.444400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.839003 (E_RNA) where: Base-Base interactions energy: -446.821 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.043 local terms energy: -144.167192 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -521.386958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.386958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.189105 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -140.897 Base-Backbone interact. energy: 1.304 local terms energy: -138.920197 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -518.369197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241422 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.905 local terms energy: -133.326116 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -644.925402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.925402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.021040 (E_RNA) where: Base-Base interactions energy: -480.135 where: short stacking energy: -184.117 Base-Backbone interact. energy: -0.000 local terms energy: -164.885305 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.577 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -635.858350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.858350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.893580 (E_RNA) where: Base-Base interactions energy: -474.997 where: short stacking energy: -182.247 Base-Backbone interact. energy: -0.001 local terms energy: -160.895098 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -629.616118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.616118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.708029 (E_RNA) where: Base-Base interactions energy: -472.924 where: short stacking energy: -178.563 Base-Backbone interact. energy: -0.002 local terms energy: -156.782497 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -628.465344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.465344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.753503 (E_RNA) where: Base-Base interactions energy: -468.498 where: short stacking energy: -177.862 Base-Backbone interact. energy: -0.000 local terms energy: -160.255118 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -630.614232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.614232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.934367 (E_RNA) where: Base-Base interactions energy: -472.365 where: short stacking energy: -183.028 Base-Backbone interact. energy: -0.000 local terms energy: -158.569342 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -623.381007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.381007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.652848 (E_RNA) where: Base-Base interactions energy: -458.309 where: short stacking energy: -177.256 Base-Backbone interact. energy: -0.000 local terms energy: -165.343578 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -602.534472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.534472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152925 (E_RNA) where: Base-Base interactions energy: -456.028 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.000 local terms energy: -147.124623 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -46.976 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -588.165359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323906 (E_RNA) where: Base-Base interactions energy: -447.589 where: short stacking energy: -174.509 Base-Backbone interact. energy: 1.368 local terms energy: -143.102357 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -531.765421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.765421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.432863 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -150.928 Base-Backbone interact. energy: 0.003 local terms energy: -138.538573 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -523.800583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.800583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.187170 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -153.305 Base-Backbone interact. energy: 1.653 local terms energy: -130.474157 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 1.387 (S_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: -638.260339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.260339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.836827 (E_RNA) where: Base-Base interactions energy: -481.356 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.001 local terms energy: -157.479921 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -631.108712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.369034 (E_RNA) where: Base-Base interactions energy: -469.460 where: short stacking energy: -177.742 Base-Backbone interact. energy: -0.575 local terms energy: -161.334010 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -634.962621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.962621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.143155 (E_RNA) where: Base-Base interactions energy: -476.389 where: short stacking energy: -177.336 Base-Backbone interact. energy: -0.122 local terms energy: -159.134935 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -627.702739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.782485 (E_RNA) where: Base-Base interactions energy: -467.543 where: short stacking energy: -177.606 Base-Backbone interact. energy: -0.001 local terms energy: -160.238346 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -618.191067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.191067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.491151 (E_RNA) where: Base-Base interactions energy: -457.979 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.003 local terms energy: -160.509096 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -616.357105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.357105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.766643 (E_RNA) where: Base-Base interactions energy: -463.334 where: short stacking energy: -177.592 Base-Backbone interact. energy: -0.699 local terms energy: -153.129869 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -604.617036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.617036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847918 (E_RNA) where: Base-Base interactions energy: -450.192 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.002 local terms energy: -154.653627 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -51.311 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -604.827232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.484564 (E_RNA) where: Base-Base interactions energy: -465.987 where: short stacking energy: -177.407 Base-Backbone interact. energy: -0.041 local terms energy: -139.564264 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.657 (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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -517.418872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.418872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.603359 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -146.326 Base-Backbone interact. energy: -1.235 local terms energy: -129.868078 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -508.779185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308165 (E_RNA) where: Base-Base interactions energy: -385.266 where: short stacking energy: -142.214 Base-Backbone interact. energy: 1.510 local terms energy: -128.552269 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 3.529 (S_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: -647.807882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.807882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.822494 (E_RNA) where: Base-Base interactions energy: -486.309 where: short stacking energy: -185.866 Base-Backbone interact. energy: -0.238 local terms energy: -161.275070 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -641.087716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.087716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.226409 (E_RNA) where: Base-Base interactions energy: -481.962 where: short stacking energy: -185.372 Base-Backbone interact. energy: -0.239 local terms energy: -159.024800 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -50.009 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -635.830141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.830141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.427746 (E_RNA) where: Base-Base interactions energy: -471.705 where: short stacking energy: -178.785 Base-Backbone interact. energy: -0.001 local terms energy: -164.721418 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -628.097217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.097217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.373570 (E_RNA) where: Base-Base interactions energy: -479.274 where: short stacking energy: -177.565 Base-Backbone interact. energy: -0.012 local terms energy: -149.087420 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -50.239 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -614.737881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.737881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.104482 (E_RNA) where: Base-Base interactions energy: -463.194 where: short stacking energy: -180.480 Base-Backbone interact. energy: -0.046 local terms energy: -154.761957 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -611.345022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.345022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.753738 (E_RNA) where: Base-Base interactions energy: -455.568 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.001 local terms energy: -156.185215 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -597.167581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420698 (E_RNA) where: Base-Base interactions energy: -452.367 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.173 local terms energy: -144.880545 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -600.052942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413098 (E_RNA) where: Base-Base interactions energy: -461.129 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.002 local terms energy: -139.282006 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -525.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683132 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -153.502 Base-Backbone interact. energy: 4.696 local terms energy: -122.270808 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -513.984056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.984056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436314 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -152.082 Base-Backbone interact. energy: -1.104 local terms energy: -124.830452 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -642.361976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.361976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.731317 (E_RNA) where: Base-Base interactions energy: -479.315 where: short stacking energy: -182.924 Base-Backbone interact. energy: -0.001 local terms energy: -163.415252 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -633.005288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.005288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.181836 (E_RNA) where: Base-Base interactions energy: -477.252 where: short stacking energy: -180.378 Base-Backbone interact. energy: -0.280 local terms energy: -155.650233 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -633.472049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.472049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.654389 (E_RNA) where: Base-Base interactions energy: -473.579 where: short stacking energy: -182.515 Base-Backbone interact. energy: -0.294 local terms energy: -159.781572 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -632.512287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.512287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.763539 (E_RNA) where: Base-Base interactions energy: -472.137 where: short stacking energy: -180.031 Base-Backbone interact. energy: -0.001 local terms energy: -160.997220 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -606.797689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.797689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105430 (E_RNA) where: Base-Base interactions energy: -459.553 where: short stacking energy: -177.577 Base-Backbone interact. energy: -0.017 local terms energy: -148.584806 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -594.884382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.228828 (E_RNA) where: Base-Base interactions energy: -454.360 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.290 local terms energy: -140.578386 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -609.227511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.227511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.443397 (E_RNA) where: Base-Base interactions energy: -457.835 where: short stacking energy: -180.194 Base-Backbone interact. energy: -0.002 local terms energy: -151.606679 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -46.431 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -600.209841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782718 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.000 local terms energy: -162.081039 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -517.187823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.187823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983826 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -147.610 Base-Backbone interact. energy: 2.089 local terms energy: -122.553968 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -519.255003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.255003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.134329 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -147.943 Base-Backbone interact. energy: 0.945 local terms energy: -114.157829 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -39.190 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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -652.246268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.246268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.511961 (E_RNA) where: Base-Base interactions energy: -478.388 where: short stacking energy: -189.313 Base-Backbone interact. energy: -0.673 local terms energy: -173.451138 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -639.411210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.411210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.795544 (E_RNA) where: Base-Base interactions energy: -474.114 where: short stacking energy: -183.365 Base-Backbone interact. energy: -0.001 local terms energy: -165.680437 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.554 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -628.105509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.105509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.347650 (E_RNA) where: Base-Base interactions energy: -477.998 where: short stacking energy: -182.074 Base-Backbone interact. energy: -0.041 local terms energy: -150.308379 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -619.378136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.378136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.013260 (E_RNA) where: Base-Base interactions energy: -463.481 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.731 local terms energy: -155.801788 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -611.688935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.688935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785283 (E_RNA) where: Base-Base interactions energy: -468.437 where: short stacking energy: -178.538 Base-Backbone interact. energy: -0.644 local terms energy: -144.048542 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -590.865797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285602 (E_RNA) where: Base-Base interactions energy: -453.761 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.043 local terms energy: -137.481064 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -620.930852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.930852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.225969 (E_RNA) where: Base-Base interactions energy: -470.006 where: short stacking energy: -176.114 Base-Backbone interact. energy: -0.167 local terms energy: -151.052650 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -614.995428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.995428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.212511 (E_RNA) where: Base-Base interactions energy: -457.402 where: short stacking energy: -179.965 Base-Backbone interact. energy: -0.002 local terms energy: -157.808671 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.353 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -545.029528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.105187 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -142.820 Base-Backbone interact. energy: 2.842 local terms energy: -134.003043 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -533.772738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.772738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.716022 (E_RNA) where: Base-Base interactions energy: -400.660 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.392 local terms energy: -133.664279 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -651.941391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.941391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.215019 (E_RNA) where: Base-Base interactions energy: -478.187 where: short stacking energy: -183.708 Base-Backbone interact. energy: -0.001 local terms energy: -174.027082 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -635.683332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.683332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.849825 (E_RNA) where: Base-Base interactions energy: -475.560 where: short stacking energy: -181.296 Base-Backbone interact. energy: -0.002 local terms energy: -160.287934 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.248 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -627.572932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.572932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.651873 (E_RNA) where: Base-Base interactions energy: -463.675 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.001 local terms energy: -163.975920 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -609.179665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.674309 (E_RNA) where: Base-Base interactions energy: -460.185 where: short stacking energy: -177.499 Base-Backbone interact. energy: -0.002 local terms energy: -151.059986 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -621.684184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.684184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.831457 (E_RNA) where: Base-Base interactions energy: -471.006 where: short stacking energy: -180.281 Base-Backbone interact. energy: -0.751 local terms energy: -150.216058 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -622.402234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.402234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.683130 (E_RNA) where: Base-Base interactions energy: -464.624 where: short stacking energy: -177.479 Base-Backbone interact. energy: -0.008 local terms energy: -158.051615 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -597.118352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478628 (E_RNA) where: Base-Base interactions energy: -449.755 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.001 local terms energy: -147.723096 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -599.101974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370049 (E_RNA) where: Base-Base interactions energy: -447.658 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.004 local terms energy: -151.707404 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -532.897773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.897773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.300681 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -144.633 Base-Backbone interact. energy: 1.528 local terms energy: -138.775672 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -38.504 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -540.624863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.624863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.972349 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -162.088 Base-Backbone interact. energy: 0.168 local terms energy: -121.996039 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -651.297482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.297482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.388040 (E_RNA) where: Base-Base interactions energy: -481.912 where: short stacking energy: -186.718 Base-Backbone interact. energy: -0.413 local terms energy: -169.063503 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.184 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -638.737896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.737896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.003583 (E_RNA) where: Base-Base interactions energy: -473.134 where: short stacking energy: -180.414 Base-Backbone interact. energy: 1.095 local terms energy: -166.964535 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -625.366012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.366012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.470248 (E_RNA) where: Base-Base interactions energy: -475.071 where: short stacking energy: -177.260 Base-Backbone interact. energy: -0.006 local terms energy: -150.392841 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -610.509309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.509309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078906 (E_RNA) where: Base-Base interactions energy: -465.154 where: short stacking energy: -182.151 Base-Backbone interact. energy: -0.042 local terms energy: -149.502374 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -620.156796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.156796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.306855 (E_RNA) where: Base-Base interactions energy: -454.060 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.041 local terms energy: -166.205596 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.972 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -610.519915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.519915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.979846 (E_RNA) where: Base-Base interactions energy: -452.418 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.010 local terms energy: -158.551931 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -613.189061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.189061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.931427 (E_RNA) where: Base-Base interactions energy: -456.245 where: short stacking energy: -176.595 Base-Backbone interact. energy: -0.169 local terms energy: -157.518003 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -47.601 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -590.107301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.107301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496368 (E_RNA) where: Base-Base interactions energy: -446.976 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.009 local terms energy: -143.511106 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -548.516443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.516443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502188 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.325 local terms energy: -129.716330 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -528.664561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.933735 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -142.967 Base-Backbone interact. energy: -1.191 local terms energy: -125.282244 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -648.490418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.490418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.773532 (E_RNA) where: Base-Base interactions energy: -480.353 where: short stacking energy: -180.616 Base-Backbone interact. energy: -0.000 local terms energy: -168.419968 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -629.602979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.602979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.840006 (E_RNA) where: Base-Base interactions energy: -469.772 where: short stacking energy: -179.675 Base-Backbone interact. energy: -0.006 local terms energy: -160.061766 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -633.582788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.582788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.790632 (E_RNA) where: Base-Base interactions energy: -472.965 where: short stacking energy: -179.789 Base-Backbone interact. energy: -0.861 local terms energy: -159.964369 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.749 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -631.954518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.954518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.220539 (E_RNA) where: Base-Base interactions energy: -476.431 where: short stacking energy: -178.072 Base-Backbone interact. energy: -0.001 local terms energy: -155.788331 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -48.062 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -609.978114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.978114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.108702 (E_RNA) where: Base-Base interactions energy: -453.193 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.008 local terms energy: -156.907485 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -613.751297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.751297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.234633 (E_RNA) where: Base-Base interactions energy: -460.460 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.009 local terms energy: -153.765110 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -607.315676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.315676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.647418 (E_RNA) where: Base-Base interactions energy: -457.637 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.000 local terms energy: -150.010492 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -599.774287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894883 (E_RNA) where: Base-Base interactions energy: -453.438 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.002 local terms energy: -146.455310 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.310 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -542.331089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.590564 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.683 local terms energy: -121.029090 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -519.523934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.523934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.722272 (E_RNA) where: Base-Base interactions energy: -404.121 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.116 local terms energy: -119.485088 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 4.198 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -646.920340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.920340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.031726 (E_RNA) where: Base-Base interactions energy: -479.421 where: short stacking energy: -180.327 Base-Backbone interact. energy: -0.332 local terms energy: -167.279205 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -638.342217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.342217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.695239 (E_RNA) where: Base-Base interactions energy: -474.906 where: short stacking energy: -183.164 Base-Backbone interact. energy: -0.184 local terms energy: -163.604641 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -631.139002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.139002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.689657 (E_RNA) where: Base-Base interactions energy: -469.037 where: short stacking energy: -180.334 Base-Backbone interact. energy: -0.244 local terms energy: -162.409385 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.642 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -618.802279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.802279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.957152 (E_RNA) where: Base-Base interactions energy: -465.809 where: short stacking energy: -176.405 Base-Backbone interact. energy: -0.578 local terms energy: -152.570382 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.750 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -601.992817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.992817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001546 (E_RNA) where: Base-Base interactions energy: -459.201 where: short stacking energy: -181.900 Base-Backbone interact. energy: -0.124 local terms energy: -143.676136 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -50.583 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -600.456897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.456897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.903255 (E_RNA) where: Base-Base interactions energy: -454.251 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.015 local terms energy: -147.215258 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -601.165060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388823 (E_RNA) where: Base-Base interactions energy: -459.632 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.027 local terms energy: -141.729685 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -587.442210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.703289 (E_RNA) where: Base-Base interactions energy: -441.985 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.008 local terms energy: -145.710461 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -515.777081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.777081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730306 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -138.780 Base-Backbone interact. energy: 0.404 local terms energy: -135.496631 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -529.333079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.333079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.657527 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.954 local terms energy: -122.083576 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -655.724079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.724079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.761632 (E_RNA) where: Base-Base interactions energy: -489.988 where: short stacking energy: -185.388 Base-Backbone interact. energy: -0.000 local terms energy: -165.773033 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -644.469549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.469549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.638415 (E_RNA) where: Base-Base interactions energy: -483.840 where: short stacking energy: -184.332 Base-Backbone interact. energy: -0.164 local terms energy: -160.633756 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -634.077028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.077028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.150174 (E_RNA) where: Base-Base interactions energy: -470.756 where: short stacking energy: -178.436 Base-Backbone interact. energy: -0.002 local terms energy: -163.391736 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.547 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -627.520995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.520995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.605740 (E_RNA) where: Base-Base interactions energy: -471.518 where: short stacking energy: -183.288 Base-Backbone interact. energy: -0.042 local terms energy: -156.045253 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.232 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -600.974033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.974033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262678 (E_RNA) where: Base-Base interactions energy: -455.119 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.001 local terms energy: -146.142040 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.161 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -614.305423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.305423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.828787 (E_RNA) where: Base-Base interactions energy: -464.536 where: short stacking energy: -185.517 Base-Backbone interact. energy: -0.290 local terms energy: -150.002599 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.435 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -598.341060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.341060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.760041 (E_RNA) where: Base-Base interactions energy: -451.995 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.505 local terms energy: -147.399741 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -597.160632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717912 (E_RNA) where: Base-Base interactions energy: -451.517 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.240 local terms energy: -145.961050 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -532.354724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.354724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.837238 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.080 local terms energy: -124.537658 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 2.483 (S_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: 99 Temperature: 1.350000 Total energy: -519.622219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.622219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.238109 (E_RNA) where: Base-Base interactions energy: -401.150 where: short stacking energy: -147.844 Base-Backbone interact. energy: 2.202 local terms energy: -122.389207 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -639.460742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.460742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.550157 (E_RNA) where: Base-Base interactions energy: -471.330 where: short stacking energy: -177.263 Base-Backbone interact. energy: -0.001 local terms energy: -168.219234 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -633.449630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.449630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.450015 (E_RNA) where: Base-Base interactions energy: -470.802 where: short stacking energy: -175.876 Base-Backbone interact. energy: -0.240 local terms energy: -162.408124 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -634.488338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.488338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.633527 (E_RNA) where: Base-Base interactions energy: -468.568 where: short stacking energy: -182.480 Base-Backbone interact. energy: -0.000 local terms energy: -166.065554 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -620.740824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.740824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.011152 (E_RNA) where: Base-Base interactions energy: -468.144 where: short stacking energy: -177.238 Base-Backbone interact. energy: -0.008 local terms energy: -152.859350 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -615.246462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.246462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.401446 (E_RNA) where: Base-Base interactions energy: -466.679 where: short stacking energy: -182.922 Base-Backbone interact. energy: -0.198 local terms energy: -148.523892 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -617.557545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.557545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.640418 (E_RNA) where: Base-Base interactions energy: -460.580 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.042 local terms energy: -157.018100 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.029 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -606.109610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556275 (E_RNA) where: Base-Base interactions energy: -450.690 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.403 local terms energy: -155.462912 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -592.500010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792361 (E_RNA) where: Base-Base interactions energy: -456.320 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.240 local terms energy: -136.899064 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -523.988927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.988927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.925119 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.997 local terms energy: -122.383528 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -42.439 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: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -518.819978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.819978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.946704 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.165 local terms energy: -118.233699 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -651.316628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.316628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.424063 (E_RNA) where: Base-Base interactions energy: -475.928 where: short stacking energy: -179.351 Base-Backbone interact. energy: -0.330 local terms energy: -175.166380 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -51.177 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -632.892046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.892046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.112895 (E_RNA) where: Base-Base interactions energy: -477.074 where: short stacking energy: -182.038 Base-Backbone interact. energy: -0.000 local terms energy: -156.038031 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.322 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -629.170614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.170614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.200661 (E_RNA) where: Base-Base interactions energy: -481.364 where: short stacking energy: -182.575 Base-Backbone interact. energy: -0.238 local terms energy: -147.597954 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -46.446 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -637.292952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.292952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.948848 (E_RNA) where: Base-Base interactions energy: -477.298 where: short stacking energy: -186.693 Base-Backbone interact. energy: -0.279 local terms energy: -160.389613 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -620.012901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.012901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.173290 (E_RNA) where: Base-Base interactions energy: -464.690 where: short stacking energy: -174.702 Base-Backbone interact. energy: -0.216 local terms energy: -155.267001 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -618.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.824755 (E_RNA) where: Base-Base interactions energy: -461.358 where: short stacking energy: -177.417 Base-Backbone interact. energy: -0.006 local terms energy: -157.461687 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -51.357 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -609.632239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.841039 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.173 local terms energy: -149.806440 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -580.124584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.124584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594241 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.027 local terms energy: -138.541735 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -532.213076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.213076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891378 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.758 local terms energy: -134.714765 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -533.137434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.137434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.079498 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.009 local terms energy: -134.477986 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -648.954519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.954519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.033945 (E_RNA) where: Base-Base interactions energy: -486.888 where: short stacking energy: -188.687 Base-Backbone interact. energy: -0.126 local terms energy: -162.019849 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -638.549881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.549881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.618560 (E_RNA) where: Base-Base interactions energy: -470.749 where: short stacking energy: -181.948 Base-Backbone interact. energy: -0.000 local terms energy: -167.869476 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.963 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -631.228259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.228259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.284003 (E_RNA) where: Base-Base interactions energy: -476.164 where: short stacking energy: -181.537 Base-Backbone interact. energy: -0.002 local terms energy: -156.228579 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -614.160874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.160874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.320510 (E_RNA) where: Base-Base interactions energy: -475.254 where: short stacking energy: -178.455 Base-Backbone interact. energy: -0.018 local terms energy: -139.048581 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -622.358860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.358860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.627973 (E_RNA) where: Base-Base interactions energy: -476.793 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.001 local terms energy: -145.833979 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -610.423212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.464984 (E_RNA) where: Base-Base interactions energy: -457.302 where: short stacking energy: -176.238 Base-Backbone interact. energy: -0.003 local terms energy: -153.159293 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.078 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -613.014564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.014564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.762887 (E_RNA) where: Base-Base interactions energy: -451.164 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.041 local terms energy: -162.701822 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -599.633096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901607 (E_RNA) where: Base-Base interactions energy: -446.871 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.001 local terms energy: -153.047172 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -531.717779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.717779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.105759 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.065 local terms energy: -134.655246 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -541.007988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.007988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.488178 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.839 local terms energy: -130.742322 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -647.094138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.094138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.260072 (E_RNA) where: Base-Base interactions energy: -481.647 where: short stacking energy: -185.306 Base-Backbone interact. energy: -0.001 local terms energy: -165.612772 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -48.137 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: 103 Temperature: 0.950000 Total energy: -646.966905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.966905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.045292 (E_RNA) where: Base-Base interactions energy: -478.918 where: short stacking energy: -183.187 Base-Backbone interact. energy: -0.041 local terms energy: -168.111985 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -632.106679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.106679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.231050 (E_RNA) where: Base-Base interactions energy: -477.716 where: short stacking energy: -181.671 Base-Backbone interact. energy: -0.000 local terms energy: -154.515123 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.494 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -619.089924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.089924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.128555 (E_RNA) where: Base-Base interactions energy: -457.501 where: short stacking energy: -176.109 Base-Backbone interact. energy: -0.014 local terms energy: -161.613737 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -47.818 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -619.345603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.345603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.735196 (E_RNA) where: Base-Base interactions energy: -463.493 where: short stacking energy: -183.545 Base-Backbone interact. energy: -0.239 local terms energy: -156.002968 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.774 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -609.107083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.107083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583471 (E_RNA) where: Base-Base interactions energy: -466.178 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.331 local terms energy: -143.074498 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -49.439 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -597.733508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.733508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305814 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.079 local terms energy: -155.228146 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -600.365858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.410936 (E_RNA) where: Base-Base interactions energy: -448.988 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.003 local terms energy: -151.420515 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.403 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: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -532.306304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.306304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.548426 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -156.842 Base-Backbone interact. energy: 5.479 local terms energy: -139.622895 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -534.061963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.061963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.991548 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.894 local terms energy: -131.534333 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -642.753525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.753525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.005586 (E_RNA) where: Base-Base interactions energy: -479.943 where: short stacking energy: -181.209 Base-Backbone interact. energy: -0.000 local terms energy: -163.201917 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -644.352296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.352296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.352296 (E_RNA) where: Base-Base interactions energy: -477.680 where: short stacking energy: -180.263 Base-Backbone interact. energy: -0.004 local terms energy: -166.668859 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -630.135607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.135607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.358658 (E_RNA) where: Base-Base interactions energy: -467.849 where: short stacking energy: -182.500 Base-Backbone interact. energy: -0.002 local terms energy: -162.507080 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.346 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: 104 Temperature: 1.050000 Total energy: -637.910741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.910741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.049871 (E_RNA) where: Base-Base interactions energy: -478.659 where: short stacking energy: -184.321 Base-Backbone interact. energy: -0.007 local terms energy: -159.383836 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.067 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -624.382346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.382346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.664143 (E_RNA) where: Base-Base interactions energy: -465.529 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.127 local terms energy: -159.007933 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -51.415 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -620.379084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.379084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.485287 (E_RNA) where: Base-Base interactions energy: -474.072 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.001 local terms energy: -146.426969 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -623.651652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.651652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.040582 (E_RNA) where: Base-Base interactions energy: -480.488 where: short stacking energy: -183.781 Base-Backbone interact. energy: -0.003 local terms energy: -143.548949 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.225 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: 104 Temperature: 1.250000 Total energy: -594.602399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.602399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512350 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.000 local terms energy: -146.088930 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -565.501290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.884235 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -162.799 Base-Backbone interact. energy: -1.015 local terms energy: -129.731372 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.383 (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: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -538.863086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.863086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334638 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.025 local terms energy: -129.641206 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -654.006599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.006599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.145680 (E_RNA) where: Base-Base interactions energy: -483.202 where: short stacking energy: -183.634 Base-Backbone interact. energy: -0.042 local terms energy: -171.027067 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -644.455878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.455878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.041042 (E_RNA) where: Base-Base interactions energy: -484.365 where: short stacking energy: -188.262 Base-Backbone interact. energy: -0.290 local terms energy: -160.386335 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -635.264028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.264028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.573540 (E_RNA) where: Base-Base interactions energy: -470.754 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.006 local terms energy: -164.814117 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -632.842693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.842693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.084194 (E_RNA) where: Base-Base interactions energy: -470.314 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.724 local terms energy: -162.045980 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -633.239770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.239770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.478829 (E_RNA) where: Base-Base interactions energy: -474.159 where: short stacking energy: -182.067 Base-Backbone interact. energy: -0.124 local terms energy: -159.703066 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -615.692108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.692108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.743764 (E_RNA) where: Base-Base interactions energy: -465.177 where: short stacking energy: -176.343 Base-Backbone interact. energy: -0.001 local terms energy: -150.566068 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.927 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: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -612.009192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.009192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.375860 (E_RNA) where: Base-Base interactions energy: -468.313 where: short stacking energy: -177.090 Base-Backbone interact. energy: -0.279 local terms energy: -143.783252 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -572.206286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.679919 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.510 local terms energy: -136.706466 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -605.658261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.658261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738791 (E_RNA) where: Base-Base interactions energy: -457.100 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.003 local terms energy: -148.634977 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.978 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: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -521.872619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571000 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -143.142 Base-Backbone interact. energy: 0.231 local terms energy: -131.022530 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -643.851241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.851241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.911602 (E_RNA) where: Base-Base interactions energy: -476.700 where: short stacking energy: -179.890 Base-Backbone interact. energy: -0.000 local terms energy: -167.210773 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -51.925 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -645.894539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.894539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.014888 (E_RNA) where: Base-Base interactions energy: -480.466 where: short stacking energy: -184.713 Base-Backbone interact. energy: -0.290 local terms energy: -166.562571 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.120 (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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -640.386043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.386043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.535987 (E_RNA) where: Base-Base interactions energy: -479.046 where: short stacking energy: -184.124 Base-Backbone interact. energy: -0.002 local terms energy: -161.487977 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -51.828 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -624.094403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.094403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.450201 (E_RNA) where: Base-Base interactions energy: -469.963 where: short stacking energy: -184.318 Base-Backbone interact. energy: -0.000 local terms energy: -154.487245 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.359 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -615.440398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.440398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.702210 (E_RNA) where: Base-Base interactions energy: -457.002 where: short stacking energy: -171.149 Base-Backbone interact. energy: 1.533 local terms energy: -160.233277 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -616.835890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.835890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.170155 (E_RNA) where: Base-Base interactions energy: -466.351 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.045 local terms energy: -150.774078 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -614.306701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.306701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.743813 (E_RNA) where: Base-Base interactions energy: -456.447 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.156 local terms energy: -158.830693 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -583.476605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839976 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -168.427 Base-Backbone interact. energy: -1.125 local terms energy: -137.037039 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -589.586931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875653 (E_RNA) where: Base-Base interactions energy: -458.959 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.006 local terms energy: -130.910456 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -554.029000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.029000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.708096 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.749 local terms energy: -132.515067 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -38.734 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -638.086617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.086617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.415304 (E_RNA) where: Base-Base interactions energy: -475.550 where: short stacking energy: -183.121 Base-Backbone interact. energy: -0.279 local terms energy: -162.586704 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -640.347149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.347149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.586298 (E_RNA) where: Base-Base interactions energy: -476.187 where: short stacking energy: -184.431 Base-Backbone interact. energy: -0.165 local terms energy: -166.050454 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -638.641020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.641020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.829674 (E_RNA) where: Base-Base interactions energy: -476.631 where: short stacking energy: -182.350 Base-Backbone interact. energy: -0.001 local terms energy: -162.198644 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -641.836890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.836890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.911359 (E_RNA) where: Base-Base interactions energy: -477.472 where: short stacking energy: -181.343 Base-Backbone interact. energy: -0.001 local terms energy: -164.437943 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -51.402 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -611.892370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.975467 (E_RNA) where: Base-Base interactions energy: -462.354 where: short stacking energy: -176.244 Base-Backbone interact. energy: -0.002 local terms energy: -149.618917 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -617.623235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.623235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.777895 (E_RNA) where: Base-Base interactions energy: -452.064 where: short stacking energy: -176.074 Base-Backbone interact. energy: -0.239 local terms energy: -166.249636 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -611.376006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.376006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.437295 (E_RNA) where: Base-Base interactions energy: -454.827 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.001 local terms energy: -156.609171 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -47.551 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -593.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.874980 (E_RNA) where: Base-Base interactions energy: -444.351 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.083 local terms energy: -149.441431 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -46.930 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -581.274329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.274329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483629 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.477 local terms energy: -142.051614 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -538.096858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.096858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787008 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.013 local terms energy: -125.690010 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 5.690 (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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -644.841356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.841356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.924083 (E_RNA) where: Base-Base interactions energy: -480.829 where: short stacking energy: -186.533 Base-Backbone interact. energy: -0.000 local terms energy: -165.621630 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -649.692683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.692683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.858697 (E_RNA) where: Base-Base interactions energy: -477.269 where: short stacking energy: -181.533 Base-Backbone interact. energy: -0.001 local terms energy: -172.588732 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.676 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: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -631.988119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.988119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.138324 (E_RNA) where: Base-Base interactions energy: -476.060 where: short stacking energy: -177.841 Base-Backbone interact. energy: -0.008 local terms energy: -156.537801 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -627.002348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.002348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.117588 (E_RNA) where: Base-Base interactions energy: -459.618 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.000 local terms energy: -167.499274 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -622.209854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.209854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.302509 (E_RNA) where: Base-Base interactions energy: -467.634 where: short stacking energy: -175.958 Base-Backbone interact. energy: -0.412 local terms energy: -154.256152 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -51.290 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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -611.331455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.331455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.910422 (E_RNA) where: Base-Base interactions energy: -461.011 where: short stacking energy: -181.882 Base-Backbone interact. energy: -0.008 local terms energy: -150.892105 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -606.035366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.035366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.544462 (E_RNA) where: Base-Base interactions energy: -454.439 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.000 local terms energy: -152.105293 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -598.639920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.288678 (E_RNA) where: Base-Base interactions energy: -444.748 where: short stacking energy: -176.334 Base-Backbone interact. energy: -0.000 local terms energy: -154.540660 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -542.442973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.442973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.879016 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.734 local terms energy: -128.310968 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -562.503281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984428 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.375 local terms energy: -130.265939 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -41.101 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: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -651.164770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.164770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.326753 (E_RNA) where: Base-Base interactions energy: -493.145 where: short stacking energy: -189.347 Base-Backbone interact. energy: -0.041 local terms energy: -158.349488 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -637.932850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.932850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.075784 (E_RNA) where: Base-Base interactions energy: -481.119 where: short stacking energy: -183.731 Base-Backbone interact. energy: -0.002 local terms energy: -158.021069 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -633.351734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.351734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.693657 (E_RNA) where: Base-Base interactions energy: -475.631 where: short stacking energy: -180.667 Base-Backbone interact. energy: -0.402 local terms energy: -157.661330 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -51.626 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: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -628.044681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.044681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.311585 (E_RNA) where: Base-Base interactions energy: -467.153 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.081 local terms energy: -161.077065 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -618.063772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.063772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.170587 (E_RNA) where: Base-Base interactions energy: -461.919 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.000 local terms energy: -156.251124 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -614.402234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.402234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.514840 (E_RNA) where: Base-Base interactions energy: -469.052 where: short stacking energy: -182.833 Base-Backbone interact. energy: -0.615 local terms energy: -144.847588 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.896 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -610.125533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.125533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.407478 (E_RNA) where: Base-Base interactions energy: -459.338 where: short stacking energy: -180.684 Base-Backbone interact. energy: -0.004 local terms energy: -151.065502 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -594.332176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.619646 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.001 local terms energy: -158.986098 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.856 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: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -560.280248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.280248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.321660 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.008 local terms energy: -131.902517 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -563.335534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875283 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.537 local terms energy: -130.993438 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -639.571901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.571901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.849631 (E_RNA) where: Base-Base interactions energy: -471.926 where: short stacking energy: -185.210 Base-Backbone interact. energy: -0.007 local terms energy: -169.184807 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -641.218083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.218083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.331894 (E_RNA) where: Base-Base interactions energy: -480.935 where: short stacking energy: -180.323 Base-Backbone interact. energy: -0.124 local terms energy: -160.446273 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -641.538346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.538346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.748958 (E_RNA) where: Base-Base interactions energy: -476.258 where: short stacking energy: -183.493 Base-Backbone interact. energy: -0.124 local terms energy: -165.367510 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -627.475751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.475751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.939756 (E_RNA) where: Base-Base interactions energy: -466.067 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.871719 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.817 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -623.155189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.155189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.217480 (E_RNA) where: Base-Base interactions energy: -459.062 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.051 local terms energy: -164.104478 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.399 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -616.775751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.775751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.138021 (E_RNA) where: Base-Base interactions energy: -469.092 where: short stacking energy: -180.021 Base-Backbone interact. energy: -0.002 local terms energy: -148.043808 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.534 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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -598.226575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.226575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618199 (E_RNA) where: Base-Base interactions energy: -455.171 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.167 local terms energy: -143.510728 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -594.953322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.213390 (E_RNA) where: Base-Base interactions energy: -452.572 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.042 local terms energy: -142.599105 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.519 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -575.916039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178224 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.431 local terms energy: -131.758776 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -554.694086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.694086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.695129 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -153.978 Base-Backbone interact. energy: 1.732 local terms energy: -143.124237 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -644.538083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.538083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.772697 (E_RNA) where: Base-Base interactions energy: -472.650 where: short stacking energy: -180.595 Base-Backbone interact. energy: -0.001 local terms energy: -172.396846 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -645.325975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.325975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.400409 (E_RNA) where: Base-Base interactions energy: -471.756 where: short stacking energy: -176.958 Base-Backbone interact. energy: -0.001 local terms energy: -173.643659 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -633.179841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.179841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.613980 (E_RNA) where: Base-Base interactions energy: -465.433 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.358 local terms energy: -168.805890 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -623.645289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.645289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.976450 (E_RNA) where: Base-Base interactions energy: -463.187 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.124 local terms energy: -160.665049 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.880 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -614.132771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.132771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.569244 (E_RNA) where: Base-Base interactions energy: -464.728 where: short stacking energy: -175.899 Base-Backbone interact. energy: -0.280 local terms energy: -149.560506 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -609.215351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.215351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633785 (E_RNA) where: Base-Base interactions energy: -455.508 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.001 local terms energy: -154.182740 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -610.341656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.341656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.545854 (E_RNA) where: Base-Base interactions energy: -463.174 where: short stacking energy: -176.004 Base-Backbone interact. energy: -0.042 local terms energy: -147.329356 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -598.583570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984649 (E_RNA) where: Base-Base interactions energy: -449.785 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.000 local terms energy: -149.198960 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.113 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -568.525598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.525598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079114 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -163.093 Base-Backbone interact. energy: 0.536 local terms energy: -137.413475 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -42.807 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: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -546.155476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.155476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744369 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -146.803 Base-Backbone interact. energy: 0.800 local terms energy: -139.790609 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.528 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -645.224339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.224339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.337323 (E_RNA) where: Base-Base interactions energy: -483.873 where: short stacking energy: -185.414 Base-Backbone interact. energy: -0.124 local terms energy: -161.339391 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -51.059 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -640.433187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.433187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.701020 (E_RNA) where: Base-Base interactions energy: -475.570 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.001 local terms energy: -165.130135 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -628.110572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.110572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.271861 (E_RNA) where: Base-Base interactions energy: -461.566 where: short stacking energy: -179.342 Base-Backbone interact. energy: -0.420 local terms energy: -166.285866 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.091 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -625.852789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.852789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.184231 (E_RNA) where: Base-Base interactions energy: -467.416 where: short stacking energy: -180.487 Base-Backbone interact. energy: -0.002 local terms energy: -158.765729 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -614.776648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.776648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.740974 (E_RNA) where: Base-Base interactions energy: -463.643 where: short stacking energy: -176.222 Base-Backbone interact. energy: -0.211 local terms energy: -152.301089 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -612.503701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.503701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.782822 (E_RNA) where: Base-Base interactions energy: -461.447 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.253 local terms energy: -151.082901 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -613.082639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.156371 (E_RNA) where: Base-Base interactions energy: -460.400 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.002 local terms energy: -152.755187 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -602.613935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.909709 (E_RNA) where: Base-Base interactions energy: -460.941 where: short stacking energy: -178.332 Base-Backbone interact. energy: -0.122 local terms energy: -141.846177 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -46.510 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: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -559.959668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373679 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.016 local terms energy: -132.092457 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -564.243624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.243624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.608090 (E_RNA) where: Base-Base interactions energy: -430.380 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.542 local terms energy: -133.686120 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -46.015 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -648.682870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.682870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.860710 (E_RNA) where: Base-Base interactions energy: -477.438 where: short stacking energy: -183.265 Base-Backbone interact. energy: -0.001 local terms energy: -171.422263 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -50.899 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -638.280896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.280896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.729186 (E_RNA) where: Base-Base interactions energy: -478.391 where: short stacking energy: -184.050 Base-Backbone interact. energy: -0.042 local terms energy: -160.541003 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -634.252613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.252613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.377586 (E_RNA) where: Base-Base interactions energy: -480.267 where: short stacking energy: -186.287 Base-Backbone interact. energy: -0.004 local terms energy: -154.106346 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.362 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: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -629.689087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.767557 (E_RNA) where: Base-Base interactions energy: -473.384 where: short stacking energy: -179.947 Base-Backbone interact. energy: -0.197 local terms energy: -156.379288 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -617.888948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.363159 (E_RNA) where: Base-Base interactions energy: -468.184 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.004 local terms energy: -150.412743 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -615.384853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.384853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.566414 (E_RNA) where: Base-Base interactions energy: -461.136 where: short stacking energy: -177.439 Base-Backbone interact. energy: -0.401 local terms energy: -154.028868 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -599.465955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822513 (E_RNA) where: Base-Base interactions energy: -468.247 where: short stacking energy: -183.741 Base-Backbone interact. energy: -0.002 local terms energy: -131.573863 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -596.872301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197763 (E_RNA) where: Base-Base interactions energy: -458.747 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.001 local terms energy: -138.450316 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -560.590176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.099123 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -163.943 Base-Backbone interact. energy: 0.548 local terms energy: -120.603752 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -42.297 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -562.117332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.117332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356564 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.342 local terms energy: -131.527539 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -42.906 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: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -651.769782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.769782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.868427 (E_RNA) where: Base-Base interactions energy: -483.565 where: short stacking energy: -185.817 Base-Backbone interact. energy: -0.002 local terms energy: -168.545430 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.099 (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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -648.432676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.432676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.590782 (E_RNA) where: Base-Base interactions energy: -476.473 where: short stacking energy: -180.699 Base-Backbone interact. energy: -0.086 local terms energy: -172.031580 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -636.208885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.208885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.366211 (E_RNA) where: Base-Base interactions energy: -474.571 where: short stacking energy: -179.211 Base-Backbone interact. energy: -0.122 local terms energy: -162.169948 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -634.561625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.561625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.961984 (E_RNA) where: Base-Base interactions energy: -471.508 where: short stacking energy: -181.830 Base-Backbone interact. energy: -1.065 local terms energy: -162.388862 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -51.437 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: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -609.611708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.052823 (E_RNA) where: Base-Base interactions energy: -453.949 where: short stacking energy: -174.974 Base-Backbone interact. energy: -0.001 local terms energy: -156.102956 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.483 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -612.992829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.992829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.436699 (E_RNA) where: Base-Base interactions energy: -457.977 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.002 local terms energy: -155.457657 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -605.901165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.901165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156197 (E_RNA) where: Base-Base interactions energy: -452.664 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.041 local terms energy: -153.451279 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.218 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -592.641112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.641112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885464 (E_RNA) where: Base-Base interactions energy: -447.818 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.286 local terms energy: -144.782223 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -570.451094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131724 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -160.931 Base-Backbone interact. energy: -1.701 local terms energy: -136.391043 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -44.764 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -570.966130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.966130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597703 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -164.218 Base-Backbone interact. energy: 0.465 local terms energy: -138.304934 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -50.035 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: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -643.753935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.753935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.986749 (E_RNA) where: Base-Base interactions energy: -477.593 where: short stacking energy: -184.365 Base-Backbone interact. energy: -0.001 local terms energy: -166.392850 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -641.751921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.751921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.935695 (E_RNA) where: Base-Base interactions energy: -476.034 where: short stacking energy: -180.254 Base-Backbone interact. energy: -0.001 local terms energy: -165.899937 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -622.068529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.068529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.188343 (E_RNA) where: Base-Base interactions energy: -471.691 where: short stacking energy: -178.140 Base-Backbone interact. energy: -0.527 local terms energy: -153.178129 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -630.536577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.536577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.691129 (E_RNA) where: Base-Base interactions energy: -470.032 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.002 local terms energy: -160.656499 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.830 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -619.650958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.650958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.845242 (E_RNA) where: Base-Base interactions energy: -468.568 where: short stacking energy: -178.366 Base-Backbone interact. energy: -0.481 local terms energy: -150.796253 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -50.908 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -613.238634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.238634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729697 (E_RNA) where: Base-Base interactions energy: -452.621 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.005 local terms energy: -161.416089 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.491 (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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -619.984535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.984535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.198256 (E_RNA) where: Base-Base interactions energy: -470.098 where: short stacking energy: -176.877 Base-Backbone interact. energy: -0.071 local terms energy: -150.094413 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -579.291294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763994 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.294 local terms energy: -134.881582 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -596.734623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001880 (E_RNA) where: Base-Base interactions energy: -451.781 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.289 local terms energy: -144.932676 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -582.655587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426519 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.014 local terms energy: -144.860849 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -652.699419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.699419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.859657 (E_RNA) where: Base-Base interactions energy: -485.517 where: short stacking energy: -188.694 Base-Backbone interact. energy: -0.001 local terms energy: -167.341043 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -642.653251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.653251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.844391 (E_RNA) where: Base-Base interactions energy: -479.528 where: short stacking energy: -183.753 Base-Backbone interact. energy: -0.009 local terms energy: -163.321917 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -618.521606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.521606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.778265 (E_RNA) where: Base-Base interactions energy: -467.386 where: short stacking energy: -178.100 Base-Backbone interact. energy: -0.000 local terms energy: -152.202826 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -624.348204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.348204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.514861 (E_RNA) where: Base-Base interactions energy: -475.172 where: short stacking energy: -181.521 Base-Backbone interact. energy: -0.216 local terms energy: -149.126653 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -622.124412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.124412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.268241 (E_RNA) where: Base-Base interactions energy: -466.506 where: short stacking energy: -179.228 Base-Backbone interact. energy: -0.002 local terms energy: -156.753888 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -617.307614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.307614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.450603 (E_RNA) where: Base-Base interactions energy: -465.230 where: short stacking energy: -185.344 Base-Backbone interact. energy: -0.046 local terms energy: -152.174811 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -604.466679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.466679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.678840 (E_RNA) where: Base-Base interactions energy: -463.743 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.043 local terms energy: -140.920000 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -580.902533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.902533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.050965 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -160.338 Base-Backbone interact. energy: -1.232 local terms energy: -145.839607 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -589.792740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996983 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.001 local terms energy: -146.969959 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -48.159 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -579.523720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.523720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.818972 (E_RNA) where: Base-Base interactions energy: -453.290 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.001 local terms energy: -127.942322 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -655.148989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.148989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.220371 (E_RNA) where: Base-Base interactions energy: -485.782 where: short stacking energy: -184.112 Base-Backbone interact. energy: -0.002 local terms energy: -169.436279 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -626.843911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.843911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.968486 (E_RNA) where: Base-Base interactions energy: -478.207 where: short stacking energy: -180.434 Base-Backbone interact. energy: -0.041 local terms energy: -150.422893 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -632.894226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.894226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.000899 (E_RNA) where: Base-Base interactions energy: -472.433 where: short stacking energy: -178.473 Base-Backbone interact. energy: -0.002 local terms energy: -160.566289 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -624.357257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.357257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.667550 (E_RNA) where: Base-Base interactions energy: -468.307 where: short stacking energy: -178.884 Base-Backbone interact. energy: -0.165 local terms energy: -156.986657 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.310 (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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -619.151164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.151164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.449257 (E_RNA) where: Base-Base interactions energy: -465.212 where: short stacking energy: -177.464 Base-Backbone interact. energy: -0.000 local terms energy: -154.236371 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -619.289528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.289528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.543433 (E_RNA) where: Base-Base interactions energy: -461.067 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.000 local terms energy: -158.475802 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -606.967275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.967275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822500 (E_RNA) where: Base-Base interactions energy: -459.424 where: short stacking energy: -177.105 Base-Backbone interact. energy: -0.001 local terms energy: -148.465717 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.855 (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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -592.128939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296254 (E_RNA) where: Base-Base interactions energy: -447.319 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.002 local terms energy: -144.974451 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -47.504 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -573.340955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.340955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697171 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.560 local terms energy: -145.524126 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -580.996664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328721 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.006 local terms energy: -138.420990 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.332 (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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -638.730676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.730676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.829388 (E_RNA) where: Base-Base interactions energy: -485.006 where: short stacking energy: -188.448 Base-Backbone interact. energy: -0.696 local terms energy: -153.266872 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -641.534234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.534234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.913359 (E_RNA) where: Base-Base interactions energy: -480.071 where: short stacking energy: -187.456 Base-Backbone interact. energy: -0.157 local terms energy: -161.686056 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -629.022754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.022754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.167557 (E_RNA) where: Base-Base interactions energy: -479.740 where: short stacking energy: -180.442 Base-Backbone interact. energy: -0.004 local terms energy: -152.194314 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -632.790526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.790526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.011181 (E_RNA) where: Base-Base interactions energy: -474.375 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.001 local terms energy: -158.635326 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -616.850773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.850773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.998208 (E_RNA) where: Base-Base interactions energy: -460.113 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.744 local terms energy: -156.141088 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.748 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -616.172745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.172745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.636806 (E_RNA) where: Base-Base interactions energy: -467.043 where: short stacking energy: -182.348 Base-Backbone interact. energy: -0.001 local terms energy: -149.593597 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -50.074 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -596.400307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035369 (E_RNA) where: Base-Base interactions energy: -451.189 where: short stacking energy: -173.837 Base-Backbone interact. energy: -0.000 local terms energy: -145.846038 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -48.014 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -592.130851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.130851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236794 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.239 local terms energy: -141.216724 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -583.722187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980095 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.003 local terms energy: -143.505636 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.218 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -567.675551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.675551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.568183 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.504 local terms energy: -130.072029 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -43.833 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -642.308574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.308574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.368429 (E_RNA) where: Base-Base interactions energy: -487.349 where: short stacking energy: -188.620 Base-Backbone interact. energy: -0.533 local terms energy: -155.123255 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -636.817163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.817163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.972254 (E_RNA) where: Base-Base interactions energy: -478.676 where: short stacking energy: -181.950 Base-Backbone interact. energy: -0.001 local terms energy: -158.296140 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -635.352011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.352011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.425533 (E_RNA) where: Base-Base interactions energy: -467.141 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.000 local terms energy: -168.804129 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -632.651816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.651816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.240227 (E_RNA) where: Base-Base interactions energy: -466.446 where: short stacking energy: -188.045 Base-Backbone interact. energy: -0.001 local terms energy: -166.793769 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -52.139 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: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -616.397963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.397963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.406950 (E_RNA) where: Base-Base interactions energy: -457.113 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.134 local terms energy: -159.160175 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -607.259613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.259613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526676 (E_RNA) where: Base-Base interactions energy: -457.070 where: short stacking energy: -179.297 Base-Backbone interact. energy: -0.002 local terms energy: -150.822328 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -606.358309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475278 (E_RNA) where: Base-Base interactions energy: -453.910 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.001 local terms energy: -152.563877 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -52.069 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -597.742889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.982317 (E_RNA) where: Base-Base interactions energy: -449.708 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.007 local terms energy: -148.267631 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -45.585 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -584.821419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308505 (E_RNA) where: Base-Base interactions energy: -454.225 where: short stacking energy: -178.603 Base-Backbone interact. energy: -0.004 local terms energy: -131.079342 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -571.076128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.076128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.468991 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.623 local terms energy: -136.820394 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -45.522 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -654.837338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.837338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.892077 (E_RNA) where: Base-Base interactions energy: -486.302 where: short stacking energy: -188.715 Base-Backbone interact. energy: -0.004 local terms energy: -168.585618 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -50.431 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -643.339232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.339232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.512770 (E_RNA) where: Base-Base interactions energy: -483.400 where: short stacking energy: -184.345 Base-Backbone interact. energy: -0.163 local terms energy: -160.133838 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -634.806604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.806604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.146647 (E_RNA) where: Base-Base interactions energy: -473.755 where: short stacking energy: -179.635 Base-Backbone interact. energy: -0.001 local terms energy: -161.390595 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -622.261938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.261938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.443584 (E_RNA) where: Base-Base interactions energy: -462.478 where: short stacking energy: -178.266 Base-Backbone interact. energy: -0.007 local terms energy: -159.958352 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -51.025 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: 120 Temperature: 1.100000 Total energy: -607.196948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.675515 (E_RNA) where: Base-Base interactions energy: -460.310 where: short stacking energy: -176.774 Base-Backbone interact. energy: -0.006 local terms energy: -147.360344 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -612.812958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.812958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046822 (E_RNA) where: Base-Base interactions energy: -464.332 where: short stacking energy: -175.444 Base-Backbone interact. energy: -0.001 local terms energy: -148.796764 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -595.662383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.025596 (E_RNA) where: Base-Base interactions energy: -453.918 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.792 local terms energy: -141.315997 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -610.035949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.035949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.719730 (E_RNA) where: Base-Base interactions energy: -460.972 where: short stacking energy: -176.217 Base-Backbone interact. energy: -0.634 local terms energy: -149.113279 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -599.147734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565880 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.012 local terms energy: -151.637853 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.673 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -560.377100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.909547 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.503 local terms energy: -135.107680 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -644.491218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.491218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.919151 (E_RNA) where: Base-Base interactions energy: -479.089 where: short stacking energy: -184.263 Base-Backbone interact. energy: -0.001 local terms energy: -165.829436 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -633.880335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.880335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.909942 (E_RNA) where: Base-Base interactions energy: -474.606 where: short stacking energy: -180.445 Base-Backbone interact. energy: -0.001 local terms energy: -159.384477 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -639.179837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.179837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.624872 (E_RNA) where: Base-Base interactions energy: -474.799 where: short stacking energy: -179.732 Base-Backbone interact. energy: -0.001 local terms energy: -164.824925 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -618.818010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.818010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.459320 (E_RNA) where: Base-Base interactions energy: -470.359 where: short stacking energy: -181.517 Base-Backbone interact. energy: -0.002 local terms energy: -149.548807 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -622.662169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.662169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.907389 (E_RNA) where: Base-Base interactions energy: -468.068 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.042 local terms energy: -154.797179 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -624.613031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.613031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.919666 (E_RNA) where: Base-Base interactions energy: -464.438 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.002 local terms energy: -160.479484 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -605.486330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.486330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752479 (E_RNA) where: Base-Base interactions energy: -461.157 where: short stacking energy: -176.596 Base-Backbone interact. energy: -0.241 local terms energy: -144.354388 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.379 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: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -586.981326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180431 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.002 local terms energy: -146.363770 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -47.535 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: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -597.556868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783369 (E_RNA) where: Base-Base interactions energy: -449.976 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.001 local terms energy: -147.806825 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -570.419259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.419259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648010 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.231 local terms energy: -131.057444 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -651.014588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.014588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.320867 (E_RNA) where: Base-Base interactions energy: -478.915 where: short stacking energy: -185.884 Base-Backbone interact. energy: -0.000 local terms energy: -172.405663 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -633.926140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.926140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.084156 (E_RNA) where: Base-Base interactions energy: -472.286 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.001 local terms energy: -161.796971 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -627.833864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.833864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.230416 (E_RNA) where: Base-Base interactions energy: -470.337 where: short stacking energy: -182.599 Base-Backbone interact. energy: -0.001 local terms energy: -158.322510 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -625.907490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.907490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.151147 (E_RNA) where: Base-Base interactions energy: -473.102 where: short stacking energy: -179.659 Base-Backbone interact. energy: -0.006 local terms energy: -153.043272 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.634 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -624.080427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.080427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.284654 (E_RNA) where: Base-Base interactions energy: -465.961 where: short stacking energy: -176.518 Base-Backbone interact. energy: -0.042 local terms energy: -158.281542 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -606.932628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.932628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.058946 (E_RNA) where: Base-Base interactions energy: -461.725 where: short stacking energy: -178.717 Base-Backbone interact. energy: -0.000 local terms energy: -145.607370 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -604.551228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.551228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.029294 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.320 local terms energy: -157.642499 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -595.299508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.299508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030159 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.041 local terms energy: -156.712563 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -46.412 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -594.800594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.800594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.234740 (E_RNA) where: Base-Base interactions energy: -450.509 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.002 local terms energy: -144.724051 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -557.420653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294763 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.399 local terms energy: -141.883740 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -658.048931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.048931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.152587 (E_RNA) where: Base-Base interactions energy: -485.669 where: short stacking energy: -187.747 Base-Backbone interact. energy: -0.413 local terms energy: -172.070955 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.599 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: 123 Temperature: 0.950000 Total energy: -637.785667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.785667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.023789 (E_RNA) where: Base-Base interactions energy: -468.891 where: short stacking energy: -177.206 Base-Backbone interact. energy: -0.015 local terms energy: -169.117877 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.081 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: 123 Temperature: 1.000000 Total energy: -624.223268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.223268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.356281 (E_RNA) where: Base-Base interactions energy: -468.994 where: short stacking energy: -183.985 Base-Backbone interact. energy: -0.001 local terms energy: -157.410535 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -628.033357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.033357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.197267 (E_RNA) where: Base-Base interactions energy: -460.395 where: short stacking energy: -176.293 Base-Backbone interact. energy: -0.002 local terms energy: -167.800272 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -51.559 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -621.222145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.222145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.677360 (E_RNA) where: Base-Base interactions energy: -465.901 where: short stacking energy: -181.716 Base-Backbone interact. energy: -0.042 local terms energy: -155.734174 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.956 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -605.680392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804546 (E_RNA) where: Base-Base interactions energy: -465.288 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.012 local terms energy: -140.523580 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.124 (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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -604.247290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.247290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.614383 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.292 local terms energy: -157.666220 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -598.046984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.046984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.277092 (E_RNA) where: Base-Base interactions energy: -455.485 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.000 local terms energy: -144.449351 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -596.128964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359607 (E_RNA) where: Base-Base interactions energy: -455.589 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.000 local terms energy: -140.770216 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -555.086276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.694184 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.120 local terms energy: -130.085539 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -43.754 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -646.596394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.596394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.792498 (E_RNA) where: Base-Base interactions energy: -476.743 where: short stacking energy: -179.066 Base-Backbone interact. energy: -0.591 local terms energy: -169.459364 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -640.598656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.598656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.030667 (E_RNA) where: Base-Base interactions energy: -481.099 where: short stacking energy: -188.069 Base-Backbone interact. energy: -0.042 local terms energy: -160.804791 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -630.009997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.009997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.514010 (E_RNA) where: Base-Base interactions energy: -471.567 where: short stacking energy: -180.876 Base-Backbone interact. energy: -0.001 local terms energy: -158.945525 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.287 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -617.409476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.409476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.772136 (E_RNA) where: Base-Base interactions energy: -459.311 where: short stacking energy: -176.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.459993 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.423 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -620.991210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.991210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.071506 (E_RNA) where: Base-Base interactions energy: -461.494 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.001 local terms energy: -159.576993 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.445 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -593.911843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222922 (E_RNA) where: Base-Base interactions energy: -447.931 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.011 local terms energy: -146.281037 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -599.020569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.020569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153626 (E_RNA) where: Base-Base interactions energy: -456.873 where: short stacking energy: -177.875 Base-Backbone interact. energy: -0.282 local terms energy: -142.307566 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -597.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637506 (E_RNA) where: Base-Base interactions energy: -451.358 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.005 local terms energy: -147.713323 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -571.095148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.095148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.588417 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.293 local terms energy: -143.143337 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -42.745 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -578.452755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904036 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.001 local terms energy: -139.082712 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -46.474 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -638.028352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.028352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.172488 (E_RNA) where: Base-Base interactions energy: -481.100 where: short stacking energy: -180.542 Base-Backbone interact. energy: -0.000 local terms energy: -157.071506 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.823 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: 125 Temperature: 0.950000 Total energy: -636.285831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.285831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.480827 (E_RNA) where: Base-Base interactions energy: -472.702 where: short stacking energy: -177.519 Base-Backbone interact. energy: -0.041 local terms energy: -163.737195 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -626.400899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.400899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.692444 (E_RNA) where: Base-Base interactions energy: -466.327 where: short stacking energy: -182.451 Base-Backbone interact. energy: -0.004 local terms energy: -160.893850 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -623.114772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.114772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.417665 (E_RNA) where: Base-Base interactions energy: -460.284 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.000 local terms energy: -163.133214 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.871 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -622.926651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.926651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.148148 (E_RNA) where: Base-Base interactions energy: -471.326 where: short stacking energy: -180.196 Base-Backbone interact. energy: -0.001 local terms energy: -151.821714 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.506 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -612.287367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.287367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.634244 (E_RNA) where: Base-Base interactions energy: -453.172 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.123 local terms energy: -160.696260 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.347 (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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -604.645694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.645694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958242 (E_RNA) where: Base-Base interactions energy: -457.362 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.590 local terms energy: -147.005381 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -574.976395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281557 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.413 local terms energy: -133.537909 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -588.943197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356147 (E_RNA) where: Base-Base interactions energy: -452.042 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.003 local terms energy: -137.310931 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -574.611537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.968914 (E_RNA) where: Base-Base interactions energy: -449.038 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.242 local terms energy: -125.688826 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -45.351 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: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -642.935890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.935890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.994821 (E_RNA) where: Base-Base interactions energy: -481.059 where: short stacking energy: -180.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.935125 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -634.806487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.806487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.979884 (E_RNA) where: Base-Base interactions energy: -476.015 where: short stacking energy: -185.213 Base-Backbone interact. energy: -0.002 local terms energy: -158.962097 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -47.389 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: 126 Temperature: 1.000000 Total energy: -629.498017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.498017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.827388 (E_RNA) where: Base-Base interactions energy: -467.676 where: short stacking energy: -182.476 Base-Backbone interact. energy: -0.001 local terms energy: -162.150240 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.479 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -622.838516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.838516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.983081 (E_RNA) where: Base-Base interactions energy: -466.519 where: short stacking energy: -178.534 Base-Backbone interact. energy: -0.342 local terms energy: -156.122047 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -52.521 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: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -623.068527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.068527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.283982 (E_RNA) where: Base-Base interactions energy: -468.739 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.001 local terms energy: -155.494793 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -604.556578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.943298 (E_RNA) where: Base-Base interactions energy: -462.645 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.575 local terms energy: -141.722849 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -45.532 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -598.283063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657171 (E_RNA) where: Base-Base interactions energy: -456.228 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.004 local terms energy: -142.425185 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -580.549181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.851188 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.278 local terms energy: -142.562732 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -601.136610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522540 (E_RNA) where: Base-Base interactions energy: -457.477 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.280 local terms energy: -143.765812 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -573.295045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.295045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514255 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.003 local terms energy: -143.472480 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -652.850890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.850890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.959033 (E_RNA) where: Base-Base interactions energy: -488.599 where: short stacking energy: -188.626 Base-Backbone interact. energy: -0.313 local terms energy: -164.047115 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -638.194140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.194140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.645736 (E_RNA) where: Base-Base interactions energy: -469.854 where: short stacking energy: -180.044 Base-Backbone interact. energy: -0.000 local terms energy: -168.791466 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.340 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -633.803858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.803858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.155087 (E_RNA) where: Base-Base interactions energy: -478.857 where: short stacking energy: -182.451 Base-Backbone interact. energy: -0.001 local terms energy: -155.296569 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -639.755817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.755817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.820540 (E_RNA) where: Base-Base interactions energy: -478.380 where: short stacking energy: -178.619 Base-Backbone interact. energy: -0.005 local terms energy: -161.435284 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -602.491423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.491423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838068 (E_RNA) where: Base-Base interactions energy: -451.790 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.126 local terms energy: -150.922116 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.301 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -615.941527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.941527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.405786 (E_RNA) where: Base-Base interactions energy: -462.238 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.001 local terms energy: -154.167315 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.674 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: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -608.466094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.466094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.983880 (E_RNA) where: Base-Base interactions energy: -454.004 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.001 local terms energy: -154.979089 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -593.352473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.555144 (E_RNA) where: Base-Base interactions energy: -455.538 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.239 local terms energy: -137.778149 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -562.535654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.535654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630232 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.387 local terms energy: -135.125260 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -569.740504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480891 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.213 local terms energy: -127.519552 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -640.635016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.635016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.869801 (E_RNA) where: Base-Base interactions energy: -478.465 where: short stacking energy: -183.233 Base-Backbone interact. energy: -0.174 local terms energy: -162.231000 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -51.244 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: 128 Temperature: 0.950000 Total energy: -640.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.032284 (E_RNA) where: Base-Base interactions energy: -474.815 where: short stacking energy: -184.923 Base-Backbone interact. energy: -0.001 local terms energy: -166.215940 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -50.566 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -630.907355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.907355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.154930 (E_RNA) where: Base-Base interactions energy: -469.474 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.240 local terms energy: -161.440489 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -626.070031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.070031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.281387 (E_RNA) where: Base-Base interactions energy: -473.859 where: short stacking energy: -181.246 Base-Backbone interact. energy: -0.009 local terms energy: -152.413257 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -619.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.441468 (E_RNA) where: Base-Base interactions energy: -458.385 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.004 local terms energy: -161.052927 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -51.849 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -611.829909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.829909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.106386 (E_RNA) where: Base-Base interactions energy: -459.287 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.318 local terms energy: -152.501218 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -49.148 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -608.114832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.306893 (E_RNA) where: Base-Base interactions energy: -455.944 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.001 local terms energy: -152.362037 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -597.639351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.639351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.821136 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.002 local terms energy: -157.774039 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -575.898065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282773 (E_RNA) where: Base-Base interactions energy: -446.116 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.157 local terms energy: -130.028977 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -562.011393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.011393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889870 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -168.499 Base-Backbone interact. energy: 0.334 local terms energy: -132.322032 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -647.270921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.270921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.455967 (E_RNA) where: Base-Base interactions energy: -476.978 where: short stacking energy: -184.404 Base-Backbone interact. energy: -0.005 local terms energy: -170.473447 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -638.205415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.205415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.321003 (E_RNA) where: Base-Base interactions energy: -474.514 where: short stacking energy: -183.690 Base-Backbone interact. energy: -0.126 local terms energy: -163.681306 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -631.822979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.822979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.195307 (E_RNA) where: Base-Base interactions energy: -472.135 where: short stacking energy: -180.102 Base-Backbone interact. energy: -0.021 local terms energy: -160.040191 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -624.907117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.907117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.167032 (E_RNA) where: Base-Base interactions energy: -469.540 where: short stacking energy: -177.200 Base-Backbone interact. energy: -0.755 local terms energy: -154.872554 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -616.954738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.954738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.175876 (E_RNA) where: Base-Base interactions energy: -469.833 where: short stacking energy: -179.320 Base-Backbone interact. energy: -0.164 local terms energy: -147.178979 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -612.832139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.832139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.019028 (E_RNA) where: Base-Base interactions energy: -462.253 where: short stacking energy: -177.078 Base-Backbone interact. energy: -0.001 local terms energy: -150.765385 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.802 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -600.394028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.823707 (E_RNA) where: Base-Base interactions energy: -455.337 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.214 local terms energy: -145.273163 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -601.832513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.963189 (E_RNA) where: Base-Base interactions energy: -453.270 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.213 local terms energy: -148.480107 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.449 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -581.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.822056 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.001 local terms energy: -139.023189 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -551.559927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.434809 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.656 local terms energy: -130.220937 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -660.627942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.627942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.700517 (E_RNA) where: Base-Base interactions energy: -485.048 where: short stacking energy: -186.486 Base-Backbone interact. energy: -0.000 local terms energy: -176.542251 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -635.311465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.311465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.969746 (E_RNA) where: Base-Base interactions energy: -471.639 where: short stacking energy: -177.268 Base-Backbone interact. energy: -0.239 local terms energy: -164.091662 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -630.189913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.189913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.246319 (E_RNA) where: Base-Base interactions energy: -467.936 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.578 local terms energy: -161.731497 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -639.000032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.000032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.254010 (E_RNA) where: Base-Base interactions energy: -475.303 where: short stacking energy: -179.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.949961 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -618.144961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.144961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.667545 (E_RNA) where: Base-Base interactions energy: -460.902 where: short stacking energy: -175.788 Base-Backbone interact. energy: -0.296 local terms energy: -157.469389 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -619.181377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.181377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.607294 (E_RNA) where: Base-Base interactions energy: -474.993 where: short stacking energy: -180.264 Base-Backbone interact. energy: -0.239 local terms energy: -144.376082 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -603.924338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439558 (E_RNA) where: Base-Base interactions energy: -450.806 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.001 local terms energy: -153.633362 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -595.353357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024267 (E_RNA) where: Base-Base interactions energy: -454.210 where: short stacking energy: -176.957 Base-Backbone interact. energy: -0.215 local terms energy: -141.599368 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -565.891899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397482 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.713 local terms energy: -139.177872 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -42.771 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -582.364585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.364585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.748904 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.001 local terms energy: -135.913588 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -46.233 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: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -644.213675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.213675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.446692 (E_RNA) where: Base-Base interactions energy: -473.965 where: short stacking energy: -182.611 Base-Backbone interact. energy: -0.167 local terms energy: -170.364008 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -637.623035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.623035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.739431 (E_RNA) where: Base-Base interactions energy: -483.196 where: short stacking energy: -183.035 Base-Backbone interact. energy: -0.001 local terms energy: -154.542524 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -631.641573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.641573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.735522 (E_RNA) where: Base-Base interactions energy: -479.867 where: short stacking energy: -178.874 Base-Backbone interact. energy: -0.280 local terms energy: -151.588346 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.205 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: 131 Temperature: 1.050000 Total energy: -628.239715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.239715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.494358 (E_RNA) where: Base-Base interactions energy: -470.679 where: short stacking energy: -178.231 Base-Backbone interact. energy: -0.041 local terms energy: -157.774521 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -622.282553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.282553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.455484 (E_RNA) where: Base-Base interactions energy: -466.001 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.887 local terms energy: -155.566951 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -611.327527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.327527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.533184 (E_RNA) where: Base-Base interactions energy: -464.941 where: short stacking energy: -178.076 Base-Backbone interact. energy: -0.215 local terms energy: -146.376810 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -598.260457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666977 (E_RNA) where: Base-Base interactions energy: -450.537 where: short stacking energy: -170.698 Base-Backbone interact. energy: -1.196 local terms energy: -146.934241 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -562.928778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.268961 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -154.207 Base-Backbone interact. energy: -1.029 local terms energy: -141.713853 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -597.329214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755050 (E_RNA) where: Base-Base interactions energy: -449.768 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.001 local terms energy: -147.986141 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -535.676388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.676388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.250330 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.403 local terms energy: -122.666328 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -645.999285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.999285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.078929 (E_RNA) where: Base-Base interactions energy: -480.796 where: short stacking energy: -189.274 Base-Backbone interact. energy: -0.124 local terms energy: -165.159448 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -637.081677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.081677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.250799 (E_RNA) where: Base-Base interactions energy: -471.189 where: short stacking energy: -180.218 Base-Backbone interact. energy: -0.042 local terms energy: -166.020537 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -47.417 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -627.797351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.797351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.953200 (E_RNA) where: Base-Base interactions energy: -475.935 where: short stacking energy: -183.761 Base-Backbone interact. energy: -0.294 local terms energy: -151.724156 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -616.208936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.208936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.640212 (E_RNA) where: Base-Base interactions energy: -463.914 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.125 local terms energy: -152.600748 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -613.736551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.736551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.217675 (E_RNA) where: Base-Base interactions energy: -464.603 where: short stacking energy: -176.695 Base-Backbone interact. energy: -0.291 local terms energy: -149.323475 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.448 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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -619.835998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.835998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.090340 (E_RNA) where: Base-Base interactions energy: -468.293 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.000 local terms energy: -151.796804 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -579.754713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267854 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.350 local terms energy: -132.845329 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -42.118 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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -610.591646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.591646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759789 (E_RNA) where: Base-Base interactions energy: -460.613 where: short stacking energy: -179.039 Base-Backbone interact. energy: -0.042 local terms energy: -150.104702 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -595.683682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.683682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546343 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.280 local terms energy: -144.670059 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -47.221 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -566.164786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.873844 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.287 local terms energy: -141.340976 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -45.786 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -645.935752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.935752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.247476 (E_RNA) where: Base-Base interactions energy: -480.471 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.001 local terms energy: -165.775567 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -636.698518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.698518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.948752 (E_RNA) where: Base-Base interactions energy: -477.555 where: short stacking energy: -180.918 Base-Backbone interact. energy: -0.001 local terms energy: -159.393217 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -626.103094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.103094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.299748 (E_RNA) where: Base-Base interactions energy: -466.897 where: short stacking energy: -178.932 Base-Backbone interact. energy: -0.010 local terms energy: -159.393393 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -620.018138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.018138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.270481 (E_RNA) where: Base-Base interactions energy: -461.819 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.713 local terms energy: -157.739112 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -620.260910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.260910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.496053 (E_RNA) where: Base-Base interactions energy: -466.634 where: short stacking energy: -175.276 Base-Backbone interact. energy: -0.001 local terms energy: -153.861120 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -587.719395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.719395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917724 (E_RNA) where: Base-Base interactions energy: -447.335 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.698 local terms energy: -139.884721 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -42.867 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -611.858945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.858945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284417 (E_RNA) where: Base-Base interactions energy: -464.671 where: short stacking energy: -176.297 Base-Backbone interact. energy: -0.240 local terms energy: -147.373579 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -590.173009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.173009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261944 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.007 local terms energy: -139.534740 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -45.267 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: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -594.631742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.927103 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.006 local terms energy: -154.186102 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -51.218 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -565.954724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.183982 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.006 local terms energy: -126.194473 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -642.720059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.720059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.773053 (E_RNA) where: Base-Base interactions energy: -479.445 where: short stacking energy: -182.560 Base-Backbone interact. energy: -0.042 local terms energy: -163.285575 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.072 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: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -636.562231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.562231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.632332 (E_RNA) where: Base-Base interactions energy: -483.545 where: short stacking energy: -179.872 Base-Backbone interact. energy: -0.122 local terms energy: -152.965364 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -628.194177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.194177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.471146 (E_RNA) where: Base-Base interactions energy: -462.923 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.041 local terms energy: -165.507233 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.694 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -623.608695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.608695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.747011 (E_RNA) where: Base-Base interactions energy: -473.806 where: short stacking energy: -176.630 Base-Backbone interact. energy: -0.004 local terms energy: -149.937442 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -50.080 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: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -613.341955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.341955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.741315 (E_RNA) where: Base-Base interactions energy: -459.221 where: short stacking energy: -171.603 Base-Backbone interact. energy: 0.992 local terms energy: -155.512818 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -624.935147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.935147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.154862 (E_RNA) where: Base-Base interactions energy: -475.466 where: short stacking energy: -180.633 Base-Backbone interact. energy: -0.329 local terms energy: -149.360724 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.824 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -614.563127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.563127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.248660 (E_RNA) where: Base-Base interactions energy: -458.393 where: short stacking energy: -174.712 Base-Backbone interact. energy: -0.403 local terms energy: -156.453092 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -51.354 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: 134 Temperature: 1.250000 Total energy: -603.849364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.849364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.442932 (E_RNA) where: Base-Base interactions energy: -458.205 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.003 local terms energy: -146.984271 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -587.085805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.085805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507623 (E_RNA) where: Base-Base interactions energy: -457.246 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.168 local terms energy: -130.094181 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -581.475065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684890 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.481 local terms energy: -143.045463 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -637.374066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.374066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.637787 (E_RNA) where: Base-Base interactions energy: -477.121 where: short stacking energy: -180.067 Base-Backbone interact. energy: -0.010 local terms energy: -160.506916 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -47.167 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -639.496950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.496950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.667907 (E_RNA) where: Base-Base interactions energy: -470.997 where: short stacking energy: -179.071 Base-Backbone interact. energy: -0.003 local terms energy: -168.668235 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -628.799531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.799531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.485336 (E_RNA) where: Base-Base interactions energy: -472.472 where: short stacking energy: -187.387 Base-Backbone interact. energy: -0.292 local terms energy: -157.177466 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -601.972538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604127 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.303 local terms energy: -151.278879 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -43.680 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -610.310017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.310017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.535950 (E_RNA) where: Base-Base interactions energy: -472.070 where: short stacking energy: -180.005 Base-Backbone interact. energy: -0.036 local terms energy: -138.430497 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -611.916298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.916298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.397463 (E_RNA) where: Base-Base interactions energy: -461.987 where: short stacking energy: -179.338 Base-Backbone interact. energy: -0.002 local terms energy: -150.418370 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -611.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.322732 (E_RNA) where: Base-Base interactions energy: -462.336 where: short stacking energy: -178.370 Base-Backbone interact. energy: -0.001 local terms energy: -148.986115 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -600.464593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.464593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503059 (E_RNA) where: Base-Base interactions energy: -469.338 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.001 local terms energy: -132.520100 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -584.008722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.008722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135464 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.282 local terms energy: -144.280294 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -562.285886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.285886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.556980 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.046 local terms energy: -127.931974 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -8.370 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -649.578776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.578776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.688847 (E_RNA) where: Base-Base interactions energy: -487.938 where: short stacking energy: -188.784 Base-Backbone interact. energy: -0.003 local terms energy: -161.747432 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -631.911327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.911327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.187557 (E_RNA) where: Base-Base interactions energy: -478.419 where: short stacking energy: -183.572 Base-Backbone interact. energy: -0.238 local terms energy: -153.529865 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.527 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -612.224996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.224996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.915185 (E_RNA) where: Base-Base interactions energy: -460.699 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.440 local terms energy: -151.776277 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -619.748286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.748286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.415651 (E_RNA) where: Base-Base interactions energy: -473.741 where: short stacking energy: -179.492 Base-Backbone interact. energy: -0.575 local terms energy: -146.769639 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -610.290476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.675472 (E_RNA) where: Base-Base interactions energy: -461.479 where: short stacking energy: -176.605 Base-Backbone interact. energy: -0.080 local terms energy: -149.116392 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -597.225080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.225080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674469 (E_RNA) where: Base-Base interactions energy: -446.116 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.290 local terms energy: -151.268505 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -608.158786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.409139 (E_RNA) where: Base-Base interactions energy: -454.107 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.156 local terms energy: -154.145792 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -601.770698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.064999 (E_RNA) where: Base-Base interactions energy: -452.182 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.216 local terms energy: -149.667326 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.423 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -574.560753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.560753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693405 (E_RNA) where: Base-Base interactions energy: -440.075 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.004 local terms energy: -134.614348 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -41.872 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -574.150646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.085607 (E_RNA) where: Base-Base interactions energy: -451.410 where: short stacking energy: -175.709 Base-Backbone interact. energy: -0.247 local terms energy: -123.429229 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -46.715 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -641.905981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.905981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.039284 (E_RNA) where: Base-Base interactions energy: -475.954 where: short stacking energy: -185.957 Base-Backbone interact. energy: -0.001 local terms energy: -166.084435 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -644.170782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.170782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.212905 (E_RNA) where: Base-Base interactions energy: -482.726 where: short stacking energy: -183.699 Base-Backbone interact. energy: -0.122 local terms energy: -161.364870 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.228 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -611.390599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.535675 (E_RNA) where: Base-Base interactions energy: -454.800 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.546 local terms energy: -156.669655 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -619.955668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.955668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.158781 (E_RNA) where: Base-Base interactions energy: -469.680 where: short stacking energy: -178.268 Base-Backbone interact. energy: -0.004 local terms energy: -150.474835 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -613.393883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.393883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.516450 (E_RNA) where: Base-Base interactions energy: -452.022 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.001 local terms energy: -161.626433 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -614.107162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.107162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472912 (E_RNA) where: Base-Base interactions energy: -456.010 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.376 local terms energy: -158.087078 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -592.978715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.540716 (E_RNA) where: Base-Base interactions energy: -450.428 where: short stacking energy: -175.497 Base-Backbone interact. energy: -0.529 local terms energy: -142.583326 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -589.826639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.826639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.186586 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.041 local terms energy: -149.735966 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -578.846103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.846103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865700 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.253 local terms energy: -141.006275 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -587.947595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.149375 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.219 local terms energy: -145.045584 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -47.861 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -642.371054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.371054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.493279 (E_RNA) where: Base-Base interactions energy: -487.635 where: short stacking energy: -188.325 Base-Backbone interact. energy: -0.002 local terms energy: -154.855948 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -642.052765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.052765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.278234 (E_RNA) where: Base-Base interactions energy: -480.995 where: short stacking energy: -184.421 Base-Backbone interact. energy: -0.001 local terms energy: -161.282410 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -51.053 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -633.528657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.528657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.994087 (E_RNA) where: Base-Base interactions energy: -466.758 where: short stacking energy: -177.679 Base-Backbone interact. energy: -0.002 local terms energy: -167.234314 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.583 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -606.369552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.369552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.715821 (E_RNA) where: Base-Base interactions energy: -457.559 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.972 local terms energy: -148.184106 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -614.631863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.631863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.893251 (E_RNA) where: Base-Base interactions energy: -463.268 where: short stacking energy: -177.033 Base-Backbone interact. energy: -0.001 local terms energy: -151.623453 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -612.188167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.188167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.313813 (E_RNA) where: Base-Base interactions energy: -468.638 where: short stacking energy: -180.851 Base-Backbone interact. energy: -0.007 local terms energy: -150.415328 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -602.565248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.565248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.591895 (E_RNA) where: Base-Base interactions energy: -454.039 where: short stacking energy: -179.091 Base-Backbone interact. energy: -0.241 local terms energy: -148.311351 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -593.664661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.984098 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.003 local terms energy: -155.250737 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -589.495680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732724 (E_RNA) where: Base-Base interactions energy: -443.306 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.787 local terms energy: -145.639388 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -551.730394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971696 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.001 local terms energy: -130.040924 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -46.026 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -648.056352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.056352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.240405 (E_RNA) where: Base-Base interactions energy: -474.329 where: short stacking energy: -183.713 Base-Backbone interact. energy: -0.042 local terms energy: -174.500284 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -641.983793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.983793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.986143 (E_RNA) where: Base-Base interactions energy: -485.004 where: short stacking energy: -183.072 Base-Backbone interact. energy: -0.172 local terms energy: -156.954981 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -632.079918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.079918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.360917 (E_RNA) where: Base-Base interactions energy: -472.168 where: short stacking energy: -183.247 Base-Backbone interact. energy: -0.302 local terms energy: -159.891013 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -622.702617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.702617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.819090 (E_RNA) where: Base-Base interactions energy: -472.820 where: short stacking energy: -184.389 Base-Backbone interact. energy: -0.004 local terms energy: -149.995856 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -50.901 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -595.963905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.963905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.146871 (E_RNA) where: Base-Base interactions energy: -462.934 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.792 local terms energy: -132.420234 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -44.677 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: 139 Temperature: 1.150000 Total energy: -620.591116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.591116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.787994 (E_RNA) where: Base-Base interactions energy: -462.461 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.320 local terms energy: -158.127279 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -600.429231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957871 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.169 local terms energy: -155.331460 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -588.375962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.843135 (E_RNA) where: Base-Base interactions energy: -450.924 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.238 local terms energy: -137.680503 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -49.602 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -591.012909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591533 (E_RNA) where: Base-Base interactions energy: -446.561 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.004 local terms energy: -145.026832 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -47.450 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -560.032971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.032971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.601909 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.003 local terms energy: -141.448043 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -47.045 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -653.363265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.363265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.463225 (E_RNA) where: Base-Base interactions energy: -486.206 where: short stacking energy: -187.685 Base-Backbone interact. energy: -0.001 local terms energy: -167.257004 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -642.973209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.973209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.288467 (E_RNA) where: Base-Base interactions energy: -478.009 where: short stacking energy: -184.144 Base-Backbone interact. energy: -0.001 local terms energy: -165.278576 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -630.776469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.776469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.992429 (E_RNA) where: Base-Base interactions energy: -472.062 where: short stacking energy: -180.505 Base-Backbone interact. energy: -0.867 local terms energy: -158.064106 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -51.267 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -630.207720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.207720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.544627 (E_RNA) where: Base-Base interactions energy: -471.910 where: short stacking energy: -183.903 Base-Backbone interact. energy: -0.283 local terms energy: -158.351237 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -627.290648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.290648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.554028 (E_RNA) where: Base-Base interactions energy: -464.707 where: short stacking energy: -177.127 Base-Backbone interact. energy: -0.122 local terms energy: -162.725111 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.914 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: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -592.896434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194455 (E_RNA) where: Base-Base interactions energy: -448.189 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.528 local terms energy: -144.477402 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -45.656 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -601.405403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605873 (E_RNA) where: Base-Base interactions energy: -453.462 where: short stacking energy: -175.153 Base-Backbone interact. energy: -0.007 local terms energy: -148.136529 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -48.646 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: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -596.067866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.067866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280071 (E_RNA) where: Base-Base interactions energy: -460.864 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.002 local terms energy: -135.413544 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -564.349550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.349550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674018 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.041 local terms energy: -139.670996 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -595.415356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.067441 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -147.464217 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.479 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -647.721973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.721973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.027318 (E_RNA) where: Base-Base interactions energy: -479.375 where: short stacking energy: -184.699 Base-Backbone interact. energy: -0.575 local terms energy: -168.077399 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.874 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -644.029343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.029343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.354191 (E_RNA) where: Base-Base interactions energy: -474.919 where: short stacking energy: -183.329 Base-Backbone interact. energy: -0.000 local terms energy: -169.434569 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -51.177 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -638.512186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.512186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.736575 (E_RNA) where: Base-Base interactions energy: -483.621 where: short stacking energy: -184.905 Base-Backbone interact. energy: -0.127 local terms energy: -155.365772 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.224 (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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -635.230816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.230816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.397074 (E_RNA) where: Base-Base interactions energy: -469.046 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.001 local terms energy: -166.350133 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -627.609623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.609623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.193659 (E_RNA) where: Base-Base interactions energy: -473.416 where: short stacking energy: -181.654 Base-Backbone interact. energy: -0.157 local terms energy: -154.621349 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -605.361681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516028 (E_RNA) where: Base-Base interactions energy: -453.106 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.000 local terms energy: -152.410013 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -582.453612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930831 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.802 local terms energy: -135.246753 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -592.913500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947521 (E_RNA) where: Base-Base interactions energy: -457.237 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.996 local terms energy: -134.713955 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -46.384 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -555.903119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232777 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.707 local terms energy: -131.376863 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -591.678492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354103 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.156 local terms energy: -153.279392 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -46.972 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -643.049240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.049240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.129676 (E_RNA) where: Base-Base interactions energy: -477.412 where: short stacking energy: -183.492 Base-Backbone interact. energy: -0.122 local terms energy: -165.595573 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -50.672 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: 142 Temperature: 0.950000 Total energy: -644.463041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.463041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.666504 (E_RNA) where: Base-Base interactions energy: -478.578 where: short stacking energy: -181.143 Base-Backbone interact. energy: 0.457 local terms energy: -167.020176 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.203 (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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -633.194075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.194075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.369059 (E_RNA) where: Base-Base interactions energy: -472.349 where: short stacking energy: -181.538 Base-Backbone interact. energy: -0.451 local terms energy: -162.221760 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -637.878989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.878989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.255899 (E_RNA) where: Base-Base interactions energy: -478.271 where: short stacking energy: -183.438 Base-Backbone interact. energy: -0.616 local terms energy: -159.369295 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.717 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -607.046435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410277 (E_RNA) where: Base-Base interactions energy: -462.501 where: short stacking energy: -180.661 Base-Backbone interact. energy: -0.003 local terms energy: -144.905701 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -613.623824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.623824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.828331 (E_RNA) where: Base-Base interactions energy: -459.606 where: short stacking energy: -178.227 Base-Backbone interact. energy: -0.585 local terms energy: -153.637197 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -47.193 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -593.999627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.578193 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.354 local terms energy: -149.876759 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -607.930193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332187 (E_RNA) where: Base-Base interactions energy: -462.306 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.000 local terms energy: -146.025579 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -584.552721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.552721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102152 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.330 local terms energy: -154.060731 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -544.858757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.858757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.471718 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.325 local terms energy: -126.615893 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -646.988978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.988978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.287000 (E_RNA) where: Base-Base interactions energy: -480.688 where: short stacking energy: -184.963 Base-Backbone interact. energy: -0.591 local terms energy: -166.007974 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -641.970527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.970527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.262898 (E_RNA) where: Base-Base interactions energy: -480.524 where: short stacking energy: -184.138 Base-Backbone interact. energy: -0.813 local terms energy: -161.221047 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -630.100994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.100994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.506301 (E_RNA) where: Base-Base interactions energy: -471.942 where: short stacking energy: -179.667 Base-Backbone interact. energy: -0.123 local terms energy: -161.372256 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -619.031826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.031826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.227312 (E_RNA) where: Base-Base interactions energy: -465.682 where: short stacking energy: -180.830 Base-Backbone interact. energy: -0.007 local terms energy: -154.154861 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -619.869477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.869477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.176022 (E_RNA) where: Base-Base interactions energy: -458.966 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.290 local terms energy: -160.920295 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -605.262889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.554115 (E_RNA) where: Base-Base interactions energy: -458.854 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.878 local terms energy: -145.822504 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -605.804562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.804562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.153097 (E_RNA) where: Base-Base interactions energy: -457.152 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.163 local terms energy: -148.838316 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -598.445937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.445937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652532 (E_RNA) where: Base-Base interactions energy: -446.847 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.814 local terms energy: -150.991209 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -598.943411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437026 (E_RNA) where: Base-Base interactions energy: -456.348 where: short stacking energy: -178.473 Base-Backbone interact. energy: -0.002 local terms energy: -143.086898 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -577.473260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734146 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.085 local terms energy: -134.393851 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -648.079191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.079191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.244308 (E_RNA) where: Base-Base interactions energy: -473.622 where: short stacking energy: -182.293 Base-Backbone interact. energy: -0.165 local terms energy: -174.671086 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.165 (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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -644.600353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.600353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.747339 (E_RNA) where: Base-Base interactions energy: -474.711 where: short stacking energy: -182.064 Base-Backbone interact. energy: -0.000 local terms energy: -170.036009 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -631.455522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.455522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.716630 (E_RNA) where: Base-Base interactions energy: -472.749 where: short stacking energy: -177.603 Base-Backbone interact. energy: -0.049 local terms energy: -158.918567 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -614.947333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.947333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.544995 (E_RNA) where: Base-Base interactions energy: -470.961 where: short stacking energy: -181.033 Base-Backbone interact. energy: -0.014 local terms energy: -144.569529 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -610.346098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.346098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557468 (E_RNA) where: Base-Base interactions energy: -453.809 where: short stacking energy: -172.413 Base-Backbone interact. energy: -1.465 local terms energy: -155.283663 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -607.333820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.491063 (E_RNA) where: Base-Base interactions energy: -459.943 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.292 local terms energy: -147.255770 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -610.485018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.485018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.834104 (E_RNA) where: Base-Base interactions energy: -455.311 where: short stacking energy: -181.023 Base-Backbone interact. energy: -0.042 local terms energy: -155.481048 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -617.157977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.157977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.215772 (E_RNA) where: Base-Base interactions energy: -457.983 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.000 local terms energy: -160.061635 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -591.875078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.875078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308431 (E_RNA) where: Base-Base interactions energy: -448.240 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.218 local terms energy: -143.850592 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -562.456142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.456142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989650 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.028 local terms energy: -136.162573 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -45.696 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -647.868039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.868039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.977235 (E_RNA) where: Base-Base interactions energy: -485.764 where: short stacking energy: -185.376 Base-Backbone interact. energy: -0.125 local terms energy: -164.371729 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -642.889038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.889038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.081150 (E_RNA) where: Base-Base interactions energy: -483.225 where: short stacking energy: -186.800 Base-Backbone interact. energy: -0.001 local terms energy: -159.855321 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.483 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -640.710432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.710432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.936418 (E_RNA) where: Base-Base interactions energy: -478.772 where: short stacking energy: -186.639 Base-Backbone interact. energy: -0.001 local terms energy: -162.164080 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.756 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -608.924457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.160396 (E_RNA) where: Base-Base interactions energy: -452.569 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.359 local terms energy: -156.232096 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -44.876 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -621.744607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.744607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.797534 (E_RNA) where: Base-Base interactions energy: -470.091 where: short stacking energy: -179.825 Base-Backbone interact. energy: -0.577 local terms energy: -152.154311 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -606.756022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.756022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930725 (E_RNA) where: Base-Base interactions energy: -451.663 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.639 local terms energy: -154.628791 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -597.483321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.821647 (E_RNA) where: Base-Base interactions energy: -464.450 where: short stacking energy: -175.202 Base-Backbone interact. energy: -0.010 local terms energy: -133.360955 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -601.568258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190886 (E_RNA) where: Base-Base interactions energy: -452.753 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.123 local terms energy: -149.315360 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.400 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -592.963076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.152761 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.216 local terms energy: -155.941178 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -50.267 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -562.265901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.265901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124293 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.007 local terms energy: -141.639154 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -643.522424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.522424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.582898 (E_RNA) where: Base-Base interactions energy: -483.980 where: short stacking energy: -183.864 Base-Backbone interact. energy: -0.000 local terms energy: -159.602294 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -46.743 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: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -637.720569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.720569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.822257 (E_RNA) where: Base-Base interactions energy: -476.512 where: short stacking energy: -179.769 Base-Backbone interact. energy: -0.122 local terms energy: -162.060887 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -633.964502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.964502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.111053 (E_RNA) where: Base-Base interactions energy: -480.653 where: short stacking energy: -187.409 Base-Backbone interact. energy: -0.444 local terms energy: -153.014733 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -49.378 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -611.246257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.246257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.780645 (E_RNA) where: Base-Base interactions energy: -459.859 where: short stacking energy: -167.026 Base-Backbone interact. energy: -1.468 local terms energy: -150.453874 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -44.539 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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -618.566616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.566616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.966270 (E_RNA) where: Base-Base interactions energy: -464.340 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.041 local terms energy: -154.584601 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -47.806 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -614.264276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.264276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.476077 (E_RNA) where: Base-Base interactions energy: -463.723 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.001 local terms energy: -150.752113 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -48.795 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: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -605.098230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.098230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619711 (E_RNA) where: Base-Base interactions energy: -455.944 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.001 local terms energy: -149.674903 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -595.294314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.294314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532609 (E_RNA) where: Base-Base interactions energy: -454.970 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.218 local terms energy: -140.343972 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -566.933457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.933457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298093 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.012 local terms energy: -129.888445 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -582.566571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.566571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723162 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.117 local terms energy: -145.889303 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -651.739291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.739291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.116715 (E_RNA) where: Base-Base interactions energy: -482.202 where: short stacking energy: -186.661 Base-Backbone interact. energy: -0.001 local terms energy: -169.914231 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -638.589586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.589586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.705240 (E_RNA) where: Base-Base interactions energy: -471.540 where: short stacking energy: -180.000 Base-Backbone interact. energy: -0.630 local terms energy: -166.534930 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -634.409657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.409657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.001727 (E_RNA) where: Base-Base interactions energy: -470.517 where: short stacking energy: -185.904 Base-Backbone interact. energy: -0.004 local terms energy: -164.481147 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -630.530240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.530240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.942775 (E_RNA) where: Base-Base interactions energy: -469.859 where: short stacking energy: -180.747 Base-Backbone interact. energy: -0.001 local terms energy: -161.081983 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -601.265990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752115 (E_RNA) where: Base-Base interactions energy: -452.217 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.746 local terms energy: -148.789459 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -43.826 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -620.437171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.437171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.468951 (E_RNA) where: Base-Base interactions energy: -464.928 where: short stacking energy: -179.108 Base-Backbone interact. energy: -0.001 local terms energy: -155.540453 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -605.316241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.316241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785138 (E_RNA) where: Base-Base interactions energy: -451.456 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.212 local terms energy: -154.117342 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.112 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -581.489998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599923 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.591 local terms energy: -138.690058 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.415 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -572.847502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960567 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.141 local terms energy: -148.358901 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -579.914316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569990 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.002 local terms energy: -137.968249 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -46.660 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -647.126930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.126930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.661346 (E_RNA) where: Base-Base interactions energy: -476.842 where: short stacking energy: -184.140 Base-Backbone interact. energy: -0.156 local terms energy: -171.027674 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -648.837261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.837261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.858298 (E_RNA) where: Base-Base interactions energy: -481.492 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.000 local terms energy: -167.365736 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -635.258299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.258299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.288711 (E_RNA) where: Base-Base interactions energy: -478.681 where: short stacking energy: -183.487 Base-Backbone interact. energy: -0.001 local terms energy: -158.359177 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -638.259815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.259815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.839427 (E_RNA) where: Base-Base interactions energy: -472.343 where: short stacking energy: -183.153 Base-Backbone interact. energy: -0.042 local terms energy: -166.454536 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -627.090406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.090406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.488731 (E_RNA) where: Base-Base interactions energy: -466.497 where: short stacking energy: -180.308 Base-Backbone interact. energy: -0.334 local terms energy: -160.657738 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.240 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: 148 Temperature: 1.150000 Total energy: -598.683409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.683409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832270 (E_RNA) where: Base-Base interactions energy: -449.548 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.554 local terms energy: -148.729592 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -42.637 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: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -599.438403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443911 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.291 local terms energy: -150.996508 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -48.281 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -593.128553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482827 (E_RNA) where: Base-Base interactions energy: -444.921 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.001 local terms energy: -148.560459 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -48.122 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: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -593.551022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.551022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.843394 (E_RNA) where: Base-Base interactions energy: -453.809 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.042 local terms energy: -141.976679 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -559.493064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717007 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.014 local terms energy: -127.923866 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -645.167645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.167645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.733098 (E_RNA) where: Base-Base interactions energy: -478.816 where: short stacking energy: -183.155 Base-Backbone interact. energy: -0.122 local terms energy: -167.083846 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -627.348657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.348657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.482580 (E_RNA) where: Base-Base interactions energy: -471.641 where: short stacking energy: -180.484 Base-Backbone interact. energy: -0.001 local terms energy: -155.840217 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -635.025076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.025076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.215585 (E_RNA) where: Base-Base interactions energy: -474.805 where: short stacking energy: -181.795 Base-Backbone interact. energy: -0.575 local terms energy: -159.835606 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -628.387801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.387801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.590241 (E_RNA) where: Base-Base interactions energy: -466.973 where: short stacking energy: -179.140 Base-Backbone interact. energy: -0.000 local terms energy: -161.616777 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -623.648181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.648181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.834604 (E_RNA) where: Base-Base interactions energy: -462.872 where: short stacking energy: -181.656 Base-Backbone interact. energy: -0.122 local terms energy: -160.840221 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.929 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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -623.352725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.352725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.576385 (E_RNA) where: Base-Base interactions energy: -468.494 where: short stacking energy: -180.630 Base-Backbone interact. energy: -0.320 local terms energy: -154.761645 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.509 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -585.225411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611496 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -163.168 Base-Backbone interact. energy: 1.304 local terms energy: -141.544743 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -590.634210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059524 (E_RNA) where: Base-Base interactions energy: -452.932 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.293 local terms energy: -139.890004 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -598.375957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.375957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.452200 (E_RNA) where: Base-Base interactions energy: -459.372 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.001 local terms energy: -139.079641 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -46.921 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: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -566.769298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172668 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.002 local terms energy: -130.908011 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -639.693644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.724989 (E_RNA) where: Base-Base interactions energy: -477.601 where: short stacking energy: -180.738 Base-Backbone interact. energy: -0.004 local terms energy: -162.120810 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -638.103715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.103715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.346177 (E_RNA) where: Base-Base interactions energy: -472.542 where: short stacking energy: -181.475 Base-Backbone interact. energy: -0.617 local terms energy: -165.619632 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -632.800565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.800565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.176150 (E_RNA) where: Base-Base interactions energy: -465.491 where: short stacking energy: -182.918 Base-Backbone interact. energy: -0.546 local terms energy: -167.139439 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.557 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -628.759569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.759569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.842112 (E_RNA) where: Base-Base interactions energy: -472.467 where: short stacking energy: -179.696 Base-Backbone interact. energy: -0.042 local terms energy: -156.332705 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -622.786225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.786225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.045184 (E_RNA) where: Base-Base interactions energy: -467.027 where: short stacking energy: -176.643 Base-Backbone interact. energy: -0.575 local terms energy: -155.443741 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -618.986399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.986399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.278372 (E_RNA) where: Base-Base interactions energy: -463.726 where: short stacking energy: -179.606 Base-Backbone interact. energy: -0.005 local terms energy: -156.206395 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -602.467436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.467436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.634335 (E_RNA) where: Base-Base interactions energy: -455.302 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.043 local terms energy: -147.579846 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -563.090209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.671225 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.627 local terms energy: -137.761275 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -587.821271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328166 (E_RNA) where: Base-Base interactions energy: -456.835 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.003 local terms energy: -131.489862 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -44.165 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: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -583.282892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.646435 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.496 local terms energy: -140.477757 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -47.879 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -648.042255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.042255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.225537 (E_RNA) where: Base-Base interactions energy: -489.010 where: short stacking energy: -185.079 Base-Backbone interact. energy: -0.001 local terms energy: -159.215021 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -643.085274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.085274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.235404 (E_RNA) where: Base-Base interactions energy: -477.555 where: short stacking energy: -181.713 Base-Backbone interact. energy: -0.583 local terms energy: -165.097765 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -630.638432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.638432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.840535 (E_RNA) where: Base-Base interactions energy: -466.590 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.122 local terms energy: -164.128643 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -627.944417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.944417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.351337 (E_RNA) where: Base-Base interactions energy: -463.847 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.004 local terms energy: -164.500829 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -46.536 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -619.036881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.036881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.111738 (E_RNA) where: Base-Base interactions energy: -464.151 where: short stacking energy: -176.030 Base-Backbone interact. energy: -0.047 local terms energy: -154.913324 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -607.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.251848 (E_RNA) where: Base-Base interactions energy: -449.258 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.001 local terms energy: -162.087122 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -608.491147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.491147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.688305 (E_RNA) where: Base-Base interactions energy: -461.440 where: short stacking energy: -176.839 Base-Backbone interact. energy: -0.573 local terms energy: -147.593464 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -594.708421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921443 (E_RNA) where: Base-Base interactions energy: -458.909 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.002 local terms energy: -136.010119 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -568.201929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.659827 (E_RNA) where: Base-Base interactions energy: -424.357 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.397 local terms energy: -143.906011 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -583.469688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576854 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.157 local terms energy: -144.309458 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -46.886 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -638.489121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.489121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.743605 (E_RNA) where: Base-Base interactions energy: -471.002 where: short stacking energy: -179.962 Base-Backbone interact. energy: -0.177 local terms energy: -167.564462 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -50.856 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -635.159432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.159432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.545929 (E_RNA) where: Base-Base interactions energy: -476.136 where: short stacking energy: -188.671 Base-Backbone interact. energy: -0.000 local terms energy: -159.409822 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -631.716636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.716636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.254020 (E_RNA) where: Base-Base interactions energy: -474.919 where: short stacking energy: -183.635 Base-Backbone interact. energy: -0.000 local terms energy: -157.334926 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.875 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -629.711454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.711454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.929150 (E_RNA) where: Base-Base interactions energy: -469.025 where: short stacking energy: -179.179 Base-Backbone interact. energy: -0.000 local terms energy: -160.904299 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -620.895247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.895247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.088283 (E_RNA) where: Base-Base interactions energy: -463.513 where: short stacking energy: -177.414 Base-Backbone interact. energy: -0.004 local terms energy: -157.570801 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.753 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -618.812844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.812844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.268441 (E_RNA) where: Base-Base interactions energy: -469.228 where: short stacking energy: -180.437 Base-Backbone interact. energy: -0.003 local terms energy: -150.195433 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -611.215905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.215905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.452234 (E_RNA) where: Base-Base interactions energy: -459.476 where: short stacking energy: -176.069 Base-Backbone interact. energy: -0.002 local terms energy: -151.974298 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -594.226862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511466 (E_RNA) where: Base-Base interactions energy: -452.600 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.412 local terms energy: -141.498920 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -582.512791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098967 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.156 local terms energy: -147.125955 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -556.974482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504117 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.688 local terms energy: -132.456035 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -43.285 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -648.171525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.171525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.233856 (E_RNA) where: Base-Base interactions energy: -475.885 where: short stacking energy: -179.997 Base-Backbone interact. energy: -0.001 local terms energy: -172.512912 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -635.887215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.887215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.082153 (E_RNA) where: Base-Base interactions energy: -479.609 where: short stacking energy: -184.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.472131 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -616.969921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.969921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.449976 (E_RNA) where: Base-Base interactions energy: -459.204 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.009 local terms energy: -158.236459 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -634.731029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.731029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.852311 (E_RNA) where: Base-Base interactions energy: -467.666 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.001 local terms energy: -167.185480 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -615.351427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.351427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.969187 (E_RNA) where: Base-Base interactions energy: -461.334 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.004 local terms energy: -154.631494 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -49.075 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: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -616.240522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.240522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.772360 (E_RNA) where: Base-Base interactions energy: -458.481 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.912 local terms energy: -157.379553 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -604.876012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.228375 (E_RNA) where: Base-Base interactions energy: -459.842 where: short stacking energy: -178.288 Base-Backbone interact. energy: -0.281 local terms energy: -145.720950 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -607.512000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.512000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753296 (E_RNA) where: Base-Base interactions energy: -448.585 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.291 local terms energy: -158.877531 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -49.309 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -582.965972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319642 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.402 local terms energy: -137.582416 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -47.438 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -562.605341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.605341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149261 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.680 local terms energy: -140.824468 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -642.484968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.484968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.847011 (E_RNA) where: Base-Base interactions energy: -475.585 where: short stacking energy: -180.622 Base-Backbone interact. energy: -0.043 local terms energy: -167.219217 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -634.832859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.832859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.165614 (E_RNA) where: Base-Base interactions energy: -473.917 where: short stacking energy: -179.990 Base-Backbone interact. energy: -0.158 local terms energy: -161.091019 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -624.956365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.956365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.056456 (E_RNA) where: Base-Base interactions energy: -471.046 where: short stacking energy: -177.625 Base-Backbone interact. energy: -0.011 local terms energy: -154.000112 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -620.378184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.378184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.427350 (E_RNA) where: Base-Base interactions energy: -476.270 where: short stacking energy: -179.598 Base-Backbone interact. energy: -0.167 local terms energy: -143.991121 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -47.742 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -615.363594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.363594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.637712 (E_RNA) where: Base-Base interactions energy: -464.465 where: short stacking energy: -176.768 Base-Backbone interact. energy: -0.003 local terms energy: -151.169760 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -608.615900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975531 (E_RNA) where: Base-Base interactions energy: -453.239 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.290 local terms energy: -155.446821 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.701 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: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -595.571851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.571851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.969796 (E_RNA) where: Base-Base interactions energy: -451.662 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.157 local terms energy: -144.151631 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -593.176917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.459834 (E_RNA) where: Base-Base interactions energy: -451.575 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.002 local terms energy: -143.164860 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -550.861819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.861819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.297168 (E_RNA) where: Base-Base interactions energy: -424.602 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.258 local terms energy: -129.350792 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -567.673958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.673958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.391818 (E_RNA) where: Base-Base interactions energy: -441.567 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.280 local terms energy: -126.545010 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -7.182 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -45.570 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -642.674172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.674172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.454194 (E_RNA) where: Base-Base interactions energy: -476.576 where: short stacking energy: -181.205 Base-Backbone interact. energy: -0.008 local terms energy: -166.870017 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.614 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -633.142036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.142036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.558225 (E_RNA) where: Base-Base interactions energy: -470.772 where: short stacking energy: -177.466 Base-Backbone interact. energy: -0.240 local terms energy: -163.106792 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -632.830106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.830106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.057672 (E_RNA) where: Base-Base interactions energy: -477.827 where: short stacking energy: -185.455 Base-Backbone interact. energy: -0.000 local terms energy: -155.313984 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -632.433326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.433326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.629467 (E_RNA) where: Base-Base interactions energy: -470.902 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.000 local terms energy: -161.840536 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.196 (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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -616.242425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.242425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.785126 (E_RNA) where: Base-Base interactions energy: -468.559 where: short stacking energy: -178.080 Base-Backbone interact. energy: -0.552 local terms energy: -147.673915 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.093 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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -605.000754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.000754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.660967 (E_RNA) where: Base-Base interactions energy: -455.354 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.290 local terms energy: -150.016978 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.566 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -614.683449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.683449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.147100 (E_RNA) where: Base-Base interactions energy: -455.172 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.289 local terms energy: -159.686328 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -611.525695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.525695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.912827 (E_RNA) where: Base-Base interactions energy: -457.159 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.137 local terms energy: -154.616692 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -554.979248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.979248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.644266 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.855 local terms energy: -136.437386 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -574.804495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.367704 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -170.509 Base-Backbone interact. energy: 4.564 local terms energy: -135.232899 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -44.860 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -648.694278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.694278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.710878 (E_RNA) where: Base-Base interactions energy: -482.112 where: short stacking energy: -183.551 Base-Backbone interact. energy: -0.001 local terms energy: -166.597832 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -640.261964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.261964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.580234 (E_RNA) where: Base-Base interactions energy: -476.454 where: short stacking energy: -180.686 Base-Backbone interact. energy: -0.041 local terms energy: -164.085044 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.536 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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -623.590667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.590667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.728740 (E_RNA) where: Base-Base interactions energy: -467.756 where: short stacking energy: -181.522 Base-Backbone interact. energy: -0.000 local terms energy: -155.972813 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -624.305409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.305409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.370540 (E_RNA) where: Base-Base interactions energy: -460.857 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.000 local terms energy: -164.037320 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.065 (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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -620.717313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.717313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.153606 (E_RNA) where: Base-Base interactions energy: -467.973 where: short stacking energy: -176.390 Base-Backbone interact. energy: -0.001 local terms energy: -153.180010 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -607.884553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.884553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.997054 (E_RNA) where: Base-Base interactions energy: -461.479 where: short stacking energy: -178.303 Base-Backbone interact. energy: -0.116 local terms energy: -146.402697 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.171 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -621.158606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.158606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.455550 (E_RNA) where: Base-Base interactions energy: -471.907 where: short stacking energy: -180.551 Base-Backbone interact. energy: -0.001 local terms energy: -149.885901 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -599.701195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.701195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.100096 (E_RNA) where: Base-Base interactions energy: -459.828 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.001 local terms energy: -140.271690 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -602.224856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.224856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678594 (E_RNA) where: Base-Base interactions energy: -452.661 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.005 local terms energy: -150.012651 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.348 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -542.219477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.219477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841539 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.608 local terms energy: -128.907333 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -643.953870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.953870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.145915 (E_RNA) where: Base-Base interactions energy: -481.014 where: short stacking energy: -183.637 Base-Backbone interact. energy: -0.240 local terms energy: -162.891513 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.812 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: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -636.091575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.091575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.459883 (E_RNA) where: Base-Base interactions energy: -476.260 where: short stacking energy: -185.080 Base-Backbone interact. energy: -0.330 local terms energy: -159.869020 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.224 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -630.414305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.414305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.605420 (E_RNA) where: Base-Base interactions energy: -480.411 where: short stacking energy: -185.982 Base-Backbone interact. energy: -0.160 local terms energy: -150.034153 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -623.819197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.819197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.039533 (E_RNA) where: Base-Base interactions energy: -469.852 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.242 local terms energy: -153.946249 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -631.894613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.894613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.980772 (E_RNA) where: Base-Base interactions energy: -475.237 where: short stacking energy: -181.224 Base-Backbone interact. energy: -0.206 local terms energy: -156.836671 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -604.309481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.309481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872299 (E_RNA) where: Base-Base interactions energy: -458.553 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.001 local terms energy: -147.034789 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -604.236495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353246 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.004 local terms energy: -163.433616 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.655 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -610.151438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.151438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.487003 (E_RNA) where: Base-Base interactions energy: -456.660 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.818 local terms energy: -153.267184 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -586.722978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474203 (E_RNA) where: Base-Base interactions energy: -442.346 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.001 local terms energy: -145.299118 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -551.172857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735168 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -155.823 Base-Backbone interact. energy: -1.028 local terms energy: -133.139880 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -42.471 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: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -641.031590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.031590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.436384 (E_RNA) where: Base-Base interactions energy: -472.428 where: short stacking energy: -180.472 Base-Backbone interact. energy: -0.577 local terms energy: -168.430872 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.237 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -635.788107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.788107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.888814 (E_RNA) where: Base-Base interactions energy: -472.035 where: short stacking energy: -179.118 Base-Backbone interact. energy: -0.014 local terms energy: -163.839140 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -46.324 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -627.453668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.453668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.260335 (E_RNA) where: Base-Base interactions energy: -461.409 where: short stacking energy: -176.724 Base-Backbone interact. energy: -0.001 local terms energy: -166.850996 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -52.226 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -626.362577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.362577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.560467 (E_RNA) where: Base-Base interactions energy: -460.710 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.002 local terms energy: -165.848418 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.022 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -617.180289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.180289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.502227 (E_RNA) where: Base-Base interactions energy: -465.082 where: short stacking energy: -177.641 Base-Backbone interact. energy: -0.000 local terms energy: -152.419631 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -606.031513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.031513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.433159 (E_RNA) where: Base-Base interactions energy: -463.940 where: short stacking energy: -177.787 Base-Backbone interact. energy: -0.133 local terms energy: -142.381445 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -599.599811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.599811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.869200 (E_RNA) where: Base-Base interactions energy: -455.357 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.503 local terms energy: -144.009143 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -587.382084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.382084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574604 (E_RNA) where: Base-Base interactions energy: -444.908 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.001 local terms energy: -142.665418 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -553.695409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.695409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147991 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.140 local terms energy: -120.602521 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -605.725786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.725786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156112 (E_RNA) where: Base-Base interactions energy: -448.770 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.001 local terms energy: -157.385411 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -640.743770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.743770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.005353 (E_RNA) where: Base-Base interactions energy: -475.159 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.257 local terms energy: -165.950511 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -647.881099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.881099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.930976 (E_RNA) where: Base-Base interactions energy: -480.129 where: short stacking energy: -185.197 Base-Backbone interact. energy: -0.002 local terms energy: -167.964115 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -636.797867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.797867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.999851 (E_RNA) where: Base-Base interactions energy: -466.655 where: short stacking energy: -182.746 Base-Backbone interact. energy: -0.242 local terms energy: -170.103742 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -633.823333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.823333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.033697 (E_RNA) where: Base-Base interactions energy: -476.004 where: short stacking energy: -179.553 Base-Backbone interact. energy: -0.005 local terms energy: -158.059273 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -617.820518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.820518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.092385 (E_RNA) where: Base-Base interactions energy: -465.400 where: short stacking energy: -183.499 Base-Backbone interact. energy: -0.002 local terms energy: -152.689749 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -610.788930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.788930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.867789 (E_RNA) where: Base-Base interactions energy: -468.490 where: short stacking energy: -178.354 Base-Backbone interact. energy: 0.059 local terms energy: -143.028263 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -598.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065942 (E_RNA) where: Base-Base interactions energy: -454.523 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.002 local terms energy: -144.540902 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -601.259120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.259120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786142 (E_RNA) where: Base-Base interactions energy: -455.982 where: short stacking energy: -181.021 Base-Backbone interact. energy: -0.002 local terms energy: -145.802068 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -47.187 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -552.255293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.255293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533536 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.932 local terms energy: -125.876093 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -591.654374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.654374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365258 (E_RNA) where: Base-Base interactions energy: -449.009 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.004 local terms energy: -143.351772 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -50.238 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -643.236613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.236613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.353830 (E_RNA) where: Base-Base interactions energy: -482.468 where: short stacking energy: -185.589 Base-Backbone interact. energy: -0.000 local terms energy: -160.885596 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -639.579985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.579985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.717330 (E_RNA) where: Base-Base interactions energy: -477.806 where: short stacking energy: -184.450 Base-Backbone interact. energy: -0.001 local terms energy: -161.910365 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -52.480 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: 160 Temperature: 1.000000 Total energy: -632.027520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.027520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.345473 (E_RNA) where: Base-Base interactions energy: -475.586 where: short stacking energy: -182.403 Base-Backbone interact. energy: -0.000 local terms energy: -156.759551 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.273 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -619.124450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.124450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.211061 (E_RNA) where: Base-Base interactions energy: -468.228 where: short stacking energy: -177.617 Base-Backbone interact. energy: -0.587 local terms energy: -150.396650 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -50.047 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -623.840773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.840773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.466839 (E_RNA) where: Base-Base interactions energy: -461.384 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.159 local terms energy: -163.424601 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -620.934772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.934772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.337058 (E_RNA) where: Base-Base interactions energy: -466.739 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.283 local terms energy: -154.315468 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -616.209539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.209539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.922105 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -184.898 Base-Backbone interact. energy: -0.042 local terms energy: -147.136204 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -603.435141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.688387 (E_RNA) where: Base-Base interactions energy: -458.882 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.402 local terms energy: -144.404190 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -601.475885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.475885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.902187 (E_RNA) where: Base-Base interactions energy: -449.727 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.247 local terms energy: -151.928518 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -551.489292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141824 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.832 local terms energy: -114.843144 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -42.142 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -641.649747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.649747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.756155 (E_RNA) where: Base-Base interactions energy: -480.750 where: short stacking energy: -182.119 Base-Backbone interact. energy: -0.001 local terms energy: -162.156954 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -646.556127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.556127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.656523 (E_RNA) where: Base-Base interactions energy: -486.037 where: short stacking energy: -189.541 Base-Backbone interact. energy: -0.001 local terms energy: -160.618536 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.926 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -631.960052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.960052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.246581 (E_RNA) where: Base-Base interactions energy: -471.853 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.001 local terms energy: -160.392032 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -623.024966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.024966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.133742 (E_RNA) where: Base-Base interactions energy: -469.296 where: short stacking energy: -181.220 Base-Backbone interact. energy: -0.005 local terms energy: -153.833463 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -620.233658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.233658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.090391 (E_RNA) where: Base-Base interactions energy: -467.403 where: short stacking energy: -180.438 Base-Backbone interact. energy: -0.004 local terms energy: -156.424331 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -616.140479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.140479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.274388 (E_RNA) where: Base-Base interactions energy: -463.122 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.000 local terms energy: -153.151544 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -603.193697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.679727 (E_RNA) where: Base-Base interactions energy: -453.440 where: short stacking energy: -176.657 Base-Backbone interact. energy: -0.292 local terms energy: -149.947744 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -50.249 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -603.779521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.779521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902589 (E_RNA) where: Base-Base interactions energy: -455.258 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.001 local terms energy: -148.643781 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.978 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -596.859289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.026526 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.413 local terms energy: -151.803118 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -573.136274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.136274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815337 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.283 local terms energy: -140.151902 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -43.433 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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -647.955630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.955630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.146333 (E_RNA) where: Base-Base interactions energy: -475.868 where: short stacking energy: -181.785 Base-Backbone interact. energy: -0.361 local terms energy: -171.916558 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -48.344 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -640.882996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.882996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.980525 (E_RNA) where: Base-Base interactions energy: -477.112 where: short stacking energy: -180.821 Base-Backbone interact. energy: -0.169 local terms energy: -163.699725 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -50.560 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: 162 Temperature: 1.000000 Total energy: -627.024232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.024232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.366794 (E_RNA) where: Base-Base interactions energy: -467.649 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.124 local terms energy: -159.593662 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -625.672896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.672896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.027067 (E_RNA) where: Base-Base interactions energy: -455.815 where: short stacking energy: -178.595 Base-Backbone interact. energy: -0.001 local terms energy: -170.211494 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.120 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -626.110694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.110694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.340971 (E_RNA) where: Base-Base interactions energy: -468.542 where: short stacking energy: -179.655 Base-Backbone interact. energy: -0.122 local terms energy: -157.677158 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -606.198696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.198696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.729715 (E_RNA) where: Base-Base interactions energy: -459.033 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.004 local terms energy: -147.692602 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -612.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.891910 (E_RNA) where: Base-Base interactions energy: -450.625 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.000 local terms energy: -162.266560 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -605.100749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.294337 (E_RNA) where: Base-Base interactions energy: -457.582 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.002 local terms energy: -147.710871 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -570.953113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.953113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348075 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.257 local terms energy: -141.083209 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -581.578966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736593 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.059 local terms energy: -147.898586 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -643.420066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.420066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.479410 (E_RNA) where: Base-Base interactions energy: -479.888 where: short stacking energy: -186.036 Base-Backbone interact. energy: -0.042 local terms energy: -163.550257 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.040 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: 163 Temperature: 0.950000 Total energy: -639.701801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.701801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.823327 (E_RNA) where: Base-Base interactions energy: -476.481 where: short stacking energy: -183.996 Base-Backbone interact. energy: -0.001 local terms energy: -163.341635 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -630.918697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.918697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.123207 (E_RNA) where: Base-Base interactions energy: -469.227 where: short stacking energy: -177.918 Base-Backbone interact. energy: -0.003 local terms energy: -161.893131 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.878 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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -628.573376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.573376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.055008 (E_RNA) where: Base-Base interactions energy: -471.979 where: short stacking energy: -180.491 Base-Backbone interact. energy: -0.289 local terms energy: -156.786603 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -617.896017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.896017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.008671 (E_RNA) where: Base-Base interactions energy: -465.572 where: short stacking energy: -180.482 Base-Backbone interact. energy: -0.001 local terms energy: -152.435884 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.228 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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -613.886025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.886025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.136488 (E_RNA) where: Base-Base interactions energy: -464.993 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.041 local terms energy: -149.102131 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -601.254214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.254214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.771347 (E_RNA) where: Base-Base interactions energy: -463.326 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.003 local terms energy: -138.442296 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -602.396408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.396408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.969497 (E_RNA) where: Base-Base interactions energy: -455.615 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.212 local terms energy: -147.141865 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -553.886805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.886805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827319 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.541 local terms energy: -126.783831 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -572.136456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354108 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.058 local terms energy: -137.262616 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.577 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -638.928498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.928498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.337673 (E_RNA) where: Base-Base interactions energy: -465.111 where: short stacking energy: -177.790 Base-Backbone interact. energy: -0.001 local terms energy: -174.225995 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -636.182801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.182801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.537960 (E_RNA) where: Base-Base interactions energy: -476.949 where: short stacking energy: -182.602 Base-Backbone interact. energy: -0.044 local terms energy: -159.544929 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -47.884 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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -628.431065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.431065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.810729 (E_RNA) where: Base-Base interactions energy: -467.734 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.158 local terms energy: -160.918977 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -624.964366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.964366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.238024 (E_RNA) where: Base-Base interactions energy: -462.186 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.489 local terms energy: -162.563204 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -611.473661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.473661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.628257 (E_RNA) where: Base-Base interactions energy: -461.950 where: short stacking energy: -177.002 Base-Backbone interact. energy: -0.042 local terms energy: -149.635917 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.954 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: 164 Temperature: 1.150000 Total energy: -614.313279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.313279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.508065 (E_RNA) where: Base-Base interactions energy: -466.111 where: short stacking energy: -181.237 Base-Backbone interact. energy: -0.002 local terms energy: -148.394617 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -599.704803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104990 (E_RNA) where: Base-Base interactions energy: -454.989 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.041 local terms energy: -145.074897 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -48.671 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -593.416772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581832 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.122 local terms energy: -144.335248 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.266 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -568.909645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.909645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874802 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.133 local terms energy: -134.510054 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -545.977912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.929177 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.204 local terms energy: -135.015926 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -641.240861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.240861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.454259 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -185.277 Base-Backbone interact. energy: -0.041 local terms energy: -164.710608 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -640.606926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.606926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.697242 (E_RNA) where: Base-Base interactions energy: -477.357 where: short stacking energy: -179.613 Base-Backbone interact. energy: -0.000 local terms energy: -163.845128 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -622.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.259198 (E_RNA) where: Base-Base interactions energy: -463.494 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.005 local terms energy: -159.760146 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -622.623320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.623320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.751604 (E_RNA) where: Base-Base interactions energy: -469.660 where: short stacking energy: -179.244 Base-Backbone interact. energy: -0.042 local terms energy: -154.346892 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -613.134852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.134852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.280492 (E_RNA) where: Base-Base interactions energy: -467.598 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.002 local terms energy: -145.680959 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -608.688651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.688651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.109755 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -177.212 Base-Backbone interact. energy: -0.002 local terms energy: -158.643859 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -614.047207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.047207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.611533 (E_RNA) where: Base-Base interactions energy: -468.369 where: short stacking energy: -180.198 Base-Backbone interact. energy: -0.240 local terms energy: -146.003280 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -588.827927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.827927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.312186 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.637 local terms energy: -145.050340 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -48.387 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -563.043951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923721 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.142 local terms energy: -131.725645 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -564.705960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789737 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -156.196 Base-Backbone interact. energy: 1.930 local terms energy: -142.008738 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -44.425 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -635.275445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.604093 (E_RNA) where: Base-Base interactions energy: -470.136 where: short stacking energy: -179.602 Base-Backbone interact. energy: -0.123 local terms energy: -165.570283 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -640.948194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.948194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.382977 (E_RNA) where: Base-Base interactions energy: -475.738 where: short stacking energy: -186.757 Base-Backbone interact. energy: -0.001 local terms energy: -165.733391 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -626.227007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.227007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.468885 (E_RNA) where: Base-Base interactions energy: -464.201 where: short stacking energy: -178.360 Base-Backbone interact. energy: -0.494 local terms energy: -164.992361 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -618.206054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.206054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.887907 (E_RNA) where: Base-Base interactions energy: -468.989 where: short stacking energy: -182.635 Base-Backbone interact. energy: -0.124 local terms energy: -150.548669 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -628.779190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.779190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.877474 (E_RNA) where: Base-Base interactions energy: -472.594 where: short stacking energy: -179.166 Base-Backbone interact. energy: -0.001 local terms energy: -156.283151 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -613.507794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.507794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753564 (E_RNA) where: Base-Base interactions energy: -465.384 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.808 local terms energy: -147.560992 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -604.684769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.684769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940209 (E_RNA) where: Base-Base interactions energy: -450.251 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.006 local terms energy: -154.683607 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.890 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: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -609.372817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.372817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.572030 (E_RNA) where: Base-Base interactions energy: -467.599 where: short stacking energy: -177.043 Base-Backbone interact. energy: -0.000 local terms energy: -141.973091 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.519 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -555.789936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.789936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117095 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.006 local terms energy: -134.973465 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -570.605925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256928 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.225 local terms energy: -138.543968 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -645.993322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.993322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.187786 (E_RNA) where: Base-Base interactions energy: -478.223 where: short stacking energy: -179.129 Base-Backbone interact. energy: -0.122 local terms energy: -167.842350 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -50.222 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: 167 Temperature: 0.950000 Total energy: -631.032455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.032455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.279180 (E_RNA) where: Base-Base interactions energy: -473.532 where: short stacking energy: -185.550 Base-Backbone interact. energy: -0.002 local terms energy: -158.612584 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -631.464317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.464317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.582442 (E_RNA) where: Base-Base interactions energy: -473.165 where: short stacking energy: -178.189 Base-Backbone interact. energy: -0.122 local terms energy: -158.295304 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -622.015127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.015127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.074462 (E_RNA) where: Base-Base interactions energy: -467.649 where: short stacking energy: -176.826 Base-Backbone interact. energy: -0.001 local terms energy: -154.424385 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -618.744039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.744039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.966960 (E_RNA) where: Base-Base interactions energy: -467.890 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.001 local terms energy: -151.917785 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -617.657320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.657320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.921839 (E_RNA) where: Base-Base interactions energy: -461.648 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.002 local terms energy: -156.272227 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.333 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -602.454911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.454911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686030 (E_RNA) where: Base-Base interactions energy: -451.108 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.002 local terms energy: -151.575792 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.783 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -599.229998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.482662 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.222 local terms energy: -142.152587 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -570.118268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.309297 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.814 local terms energy: -131.188044 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -569.075120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.075120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256610 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.019 local terms energy: -140.434557 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -641.905585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.905585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.039914 (E_RNA) where: Base-Base interactions energy: -475.960 where: short stacking energy: -185.496 Base-Backbone interact. energy: -0.280 local terms energy: -165.800434 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -642.436111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.436111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.648031 (E_RNA) where: Base-Base interactions energy: -480.092 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.001 local terms energy: -162.555550 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -634.770785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.770785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.779836 (E_RNA) where: Base-Base interactions energy: -470.714 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.156 local terms energy: -163.909563 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -630.174159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.174159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.209358 (E_RNA) where: Base-Base interactions energy: -467.894 where: short stacking energy: -178.253 Base-Backbone interact. energy: -0.167 local terms energy: -162.147854 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -605.131490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.131490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.389566 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.001 local terms energy: -154.606412 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.835 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -624.076244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.076244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.614606 (E_RNA) where: Base-Base interactions energy: -468.694 where: short stacking energy: -183.758 Base-Backbone interact. energy: -0.004 local terms energy: -156.679696 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -602.230680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.230680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.455502 (E_RNA) where: Base-Base interactions energy: -447.035 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.043 local terms energy: -155.377111 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -50.096 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -607.936305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.008628 (E_RNA) where: Base-Base interactions energy: -464.821 where: short stacking energy: -176.746 Base-Backbone interact. energy: -0.159 local terms energy: -143.029433 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -583.007264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.382362 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.007 local terms energy: -135.003241 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -47.178 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -576.653120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.653120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.185537 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.416 local terms energy: -135.977239 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -46.909 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -647.120884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.120884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.241779 (E_RNA) where: Base-Base interactions energy: -485.365 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.009 local terms energy: -161.867603 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.903 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -632.491187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.491187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.784858 (E_RNA) where: Base-Base interactions energy: -469.869 where: short stacking energy: -180.091 Base-Backbone interact. energy: -0.000 local terms energy: -162.915503 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.616 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -642.442936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.442936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.543046 (E_RNA) where: Base-Base interactions energy: -481.782 where: short stacking energy: -185.811 Base-Backbone interact. energy: -0.001 local terms energy: -160.759922 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -625.774050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.774050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.921729 (E_RNA) where: Base-Base interactions energy: -475.454 where: short stacking energy: -179.729 Base-Backbone interact. energy: -0.008 local terms energy: -150.459137 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.760 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -612.120148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.120148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.399933 (E_RNA) where: Base-Base interactions energy: -465.224 where: short stacking energy: -181.605 Base-Backbone interact. energy: -0.004 local terms energy: -147.172624 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -48.421 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -611.820123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.820123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.069748 (E_RNA) where: Base-Base interactions energy: -459.806 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.632 local terms energy: -151.631785 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -610.772154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.772154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.001326 (E_RNA) where: Base-Base interactions energy: -469.181 where: short stacking energy: -176.392 Base-Backbone interact. energy: 0.962 local terms energy: -146.518715 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -603.223629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525668 (E_RNA) where: Base-Base interactions energy: -450.057 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.001 local terms energy: -153.712445 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -604.478279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.478279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793617 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.576 local terms energy: -154.790670 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -541.336454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.336454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717543 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.479 local terms energy: -124.375930 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -41.853 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -641.433339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.433339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.600968 (E_RNA) where: Base-Base interactions energy: -479.911 where: short stacking energy: -185.039 Base-Backbone interact. energy: -0.004 local terms energy: -163.462414 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -638.050044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.050044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.134835 (E_RNA) where: Base-Base interactions energy: -470.264 where: short stacking energy: -179.169 Base-Backbone interact. energy: -0.002 local terms energy: -167.868562 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.579 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -634.285425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.285425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.421661 (E_RNA) where: Base-Base interactions energy: -467.078 where: short stacking energy: -182.283 Base-Backbone interact. energy: -0.576 local terms energy: -166.767912 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -629.889228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.889228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.069351 (E_RNA) where: Base-Base interactions energy: -468.688 where: short stacking energy: -179.108 Base-Backbone interact. energy: -0.002 local terms energy: -161.765675 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.180 (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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -614.932032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.932032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.103876 (E_RNA) where: Base-Base interactions energy: -460.669 where: short stacking energy: -177.099 Base-Backbone interact. energy: -0.000 local terms energy: -154.797096 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -614.736676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.736676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.948972 (E_RNA) where: Base-Base interactions energy: -458.799 where: short stacking energy: -175.496 Base-Backbone interact. energy: -1.065 local terms energy: -155.084711 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -47.332 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -606.941905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.941905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593859 (E_RNA) where: Base-Base interactions energy: -461.680 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.001 local terms energy: -145.912826 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -45.802 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -601.030410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.030410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736232 (E_RNA) where: Base-Base interactions energy: -455.545 where: short stacking energy: -175.678 Base-Backbone interact. energy: -0.002 local terms energy: -146.189692 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -600.487069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.487069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.818281 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.002 local terms energy: -156.316623 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -537.973144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.973144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921802 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -151.833 Base-Backbone interact. energy: -1.181 local terms energy: -112.709860 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -39.847 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -640.726025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.726025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.060160 (E_RNA) where: Base-Base interactions energy: -472.472 where: short stacking energy: -179.238 Base-Backbone interact. energy: -0.412 local terms energy: -168.175895 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.595 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: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -635.386208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.386208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.435618 (E_RNA) where: Base-Base interactions energy: -474.573 where: short stacking energy: -185.337 Base-Backbone interact. energy: -0.008 local terms energy: -161.718724 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -634.457977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.457977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.063563 (E_RNA) where: Base-Base interactions energy: -481.709 where: short stacking energy: -188.001 Base-Backbone interact. energy: -0.013 local terms energy: -153.341199 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -625.076800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.076800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.279652 (E_RNA) where: Base-Base interactions energy: -467.151 where: short stacking energy: -181.611 Base-Backbone interact. energy: -0.004 local terms energy: -158.124502 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -618.559732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.559732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.602039 (E_RNA) where: Base-Base interactions energy: -461.760 where: short stacking energy: -179.352 Base-Backbone interact. energy: -0.077 local terms energy: -156.764739 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.290 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: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -605.953361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.141960 (E_RNA) where: Base-Base interactions energy: -449.260 where: short stacking energy: -176.987 Base-Backbone interact. energy: -0.000 local terms energy: -156.881830 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -598.690253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168827 (E_RNA) where: Base-Base interactions energy: -452.219 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.012 local terms energy: -147.752365 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.479 (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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -589.542767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184651 (E_RNA) where: Base-Base interactions energy: -446.604 where: short stacking energy: -175.973 Base-Backbone interact. energy: -0.001 local terms energy: -143.580095 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -600.948576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.948576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431163 (E_RNA) where: Base-Base interactions energy: -451.841 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.588 local terms energy: -149.523238 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -548.415660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.415660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941955 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.210 local terms energy: -126.852704 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -43.495 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: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -637.393973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.393973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.864048 (E_RNA) where: Base-Base interactions energy: -471.762 where: short stacking energy: -186.108 Base-Backbone interact. energy: -0.001 local terms energy: -166.530752 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -637.566440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.566440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.124742 (E_RNA) where: Base-Base interactions energy: -469.232 where: short stacking energy: -177.419 Base-Backbone interact. energy: -0.003 local terms energy: -170.195297 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -631.975939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.975939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.040860 (E_RNA) where: Base-Base interactions energy: -476.665 where: short stacking energy: -181.143 Base-Backbone interact. energy: -0.001 local terms energy: -155.374855 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -623.636097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.636097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.947136 (E_RNA) where: Base-Base interactions energy: -466.374 where: short stacking energy: -179.540 Base-Backbone interact. energy: -0.310 local terms energy: -157.263231 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -616.921447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.921447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.219532 (E_RNA) where: Base-Base interactions energy: -466.061 where: short stacking energy: -178.552 Base-Backbone interact. energy: -0.000 local terms energy: -151.158631 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -629.608665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.608665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.938968 (E_RNA) where: Base-Base interactions energy: -469.645 where: short stacking energy: -180.348 Base-Backbone interact. energy: -0.042 local terms energy: -160.251645 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -601.207212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.496612 (E_RNA) where: Base-Base interactions energy: -457.605 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.047 local terms energy: -144.731490 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -604.811987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.811987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054346 (E_RNA) where: Base-Base interactions energy: -450.322 where: short stacking energy: -177.864 Base-Backbone interact. energy: -0.064 local terms energy: -154.668892 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -586.292651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116280 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.156 local terms energy: -145.736998 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -549.883245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.883245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500290 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.602 local terms energy: -132.471571 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -644.234092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.234092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.299905 (E_RNA) where: Base-Base interactions energy: -479.721 where: short stacking energy: -181.929 Base-Backbone interact. energy: -0.001 local terms energy: -164.578508 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -638.780635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.780635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.049009 (E_RNA) where: Base-Base interactions energy: -468.781 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.042 local terms energy: -170.226468 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -616.889856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.889856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.190472 (E_RNA) where: Base-Base interactions energy: -456.460 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.002 local terms energy: -160.727817 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -626.026254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.026254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.303974 (E_RNA) where: Base-Base interactions energy: -469.191 where: short stacking energy: -179.860 Base-Backbone interact. energy: -0.123 local terms energy: -156.990573 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -616.209666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.209666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.765558 (E_RNA) where: Base-Base interactions energy: -461.718 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.001 local terms energy: -155.046400 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -604.352153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.685387 (E_RNA) where: Base-Base interactions energy: -464.106 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.294 local terms energy: -140.285208 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -47.719 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -600.648524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870720 (E_RNA) where: Base-Base interactions energy: -449.684 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.029 local terms energy: -151.157418 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -597.181918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292518 (E_RNA) where: Base-Base interactions energy: -460.388 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.179 local terms energy: -136.725232 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -45.047 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -583.733157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335379 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -166.781 Base-Backbone interact. energy: 0.309 local terms energy: -142.691052 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -555.313502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.209008 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.687 local terms energy: -129.655836 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -643.261872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.261872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.485059 (E_RNA) where: Base-Base interactions energy: -479.780 where: short stacking energy: -186.704 Base-Backbone interact. energy: -0.156 local terms energy: -163.548825 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -634.467642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.467642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.837951 (E_RNA) where: Base-Base interactions energy: -479.442 where: short stacking energy: -184.554 Base-Backbone interact. energy: -0.001 local terms energy: -155.394892 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.565 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -631.287678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.287678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.402562 (E_RNA) where: Base-Base interactions energy: -472.666 where: short stacking energy: -180.508 Base-Backbone interact. energy: -0.003 local terms energy: -158.733366 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -47.628 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: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -625.200098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.200098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.210446 (E_RNA) where: Base-Base interactions energy: -472.425 where: short stacking energy: -179.690 Base-Backbone interact. energy: -0.301 local terms energy: -152.484318 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -628.702266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.702266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.999763 (E_RNA) where: Base-Base interactions energy: -470.865 where: short stacking energy: -181.598 Base-Backbone interact. energy: -0.292 local terms energy: -157.843053 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -47.185 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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -604.970557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.970557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520929 (E_RNA) where: Base-Base interactions energy: -447.632 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.005 local terms energy: -157.883926 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -47.348 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -606.023119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.023119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.226369 (E_RNA) where: Base-Base interactions energy: -452.479 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.001 local terms energy: -153.746144 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.471 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -600.057767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.325734 (E_RNA) where: Base-Base interactions energy: -458.587 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.001 local terms energy: -141.738319 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -562.826908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278650 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.979 local terms energy: -125.009001 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -574.484986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.979376 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.070 local terms energy: -139.322264 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -654.116737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.116737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.346607 (E_RNA) where: Base-Base interactions energy: -481.067 where: short stacking energy: -182.358 Base-Backbone interact. energy: -0.000 local terms energy: -173.376933 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.230 (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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -639.601399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.601399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.662849 (E_RNA) where: Base-Base interactions energy: -478.391 where: short stacking energy: -182.855 Base-Backbone interact. energy: -0.000 local terms energy: -161.271743 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -638.232098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.232098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.536409 (E_RNA) where: Base-Base interactions energy: -474.806 where: short stacking energy: -182.102 Base-Backbone interact. energy: -0.000 local terms energy: -163.730086 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.275 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: 175 Temperature: 1.050000 Total energy: -626.777792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.777792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.078027 (E_RNA) where: Base-Base interactions energy: -465.836 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.000 local terms energy: -161.242321 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -615.599291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.599291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.747337 (E_RNA) where: Base-Base interactions energy: -468.098 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.124 local terms energy: -147.525118 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -50.064 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -594.824918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.824918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123365 (E_RNA) where: Base-Base interactions energy: -454.310 where: short stacking energy: -176.830 Base-Backbone interact. energy: -0.701 local terms energy: -140.874153 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -594.763408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.763408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.266159 (E_RNA) where: Base-Base interactions energy: -451.546 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.575 local terms energy: -143.145995 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -594.938252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.938252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.365250 (E_RNA) where: Base-Base interactions energy: -458.640 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.051 local terms energy: -136.674843 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -567.772353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482385 (E_RNA) where: Base-Base interactions energy: -437.330 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.710 local terms energy: -130.442132 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -570.141438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.141438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317913 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.026 local terms energy: -134.605087 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.654 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: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -640.320332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.320332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.579042 (E_RNA) where: Base-Base interactions energy: -476.237 where: short stacking energy: -184.441 Base-Backbone interact. energy: -0.631 local terms energy: -163.710387 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.433 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -649.334563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.334563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.449266 (E_RNA) where: Base-Base interactions energy: -481.006 where: short stacking energy: -182.848 Base-Backbone interact. energy: -0.082 local terms energy: -168.360905 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -629.407978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.407978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.561899 (E_RNA) where: Base-Base interactions energy: -479.622 where: short stacking energy: -184.397 Base-Backbone interact. energy: -0.043 local terms energy: -149.896694 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -632.491467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.491467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.575878 (E_RNA) where: Base-Base interactions energy: -475.408 where: short stacking energy: -180.058 Base-Backbone interact. energy: -0.461 local terms energy: -156.706541 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.871 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: 176 Temperature: 1.100000 Total energy: -616.767034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.767034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.117654 (E_RNA) where: Base-Base interactions energy: -462.078 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.005 local terms energy: -155.220079 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -601.139946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617287 (E_RNA) where: Base-Base interactions energy: -452.523 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.003 local terms energy: -150.238347 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -590.071013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283723 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.063 local terms energy: -149.539023 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -595.149830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.149830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392038 (E_RNA) where: Base-Base interactions energy: -452.875 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.291 local terms energy: -142.226024 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -575.863128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014911 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.006 local terms energy: -135.909155 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -47.595 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -546.202669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.202669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.221516 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.170 local terms energy: -124.657869 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -42.197 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -646.912860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.912860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.112994 (E_RNA) where: Base-Base interactions energy: -477.750 where: short stacking energy: -182.841 Base-Backbone interact. energy: -0.047 local terms energy: -169.316299 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -634.247736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.247736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.587564 (E_RNA) where: Base-Base interactions energy: -475.567 where: short stacking energy: -183.792 Base-Backbone interact. energy: -0.002 local terms energy: -159.018304 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -631.596747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.596747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.758798 (E_RNA) where: Base-Base interactions energy: -474.676 where: short stacking energy: -180.717 Base-Backbone interact. energy: -0.001 local terms energy: -157.081896 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -633.486613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.486613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.734914 (E_RNA) where: Base-Base interactions energy: -472.524 where: short stacking energy: -180.532 Base-Backbone interact. energy: -0.287 local terms energy: -160.924127 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.626 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -617.700160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.700160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.864858 (E_RNA) where: Base-Base interactions energy: -457.489 where: short stacking energy: -178.028 Base-Backbone interact. energy: -0.301 local terms energy: -160.074421 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -609.711806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.711806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.044039 (E_RNA) where: Base-Base interactions energy: -461.266 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.002 local terms energy: -150.089391 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -597.159938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.159938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329216 (E_RNA) where: Base-Base interactions energy: -449.697 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.486 local terms energy: -147.146505 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -595.645390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.320078 (E_RNA) where: Base-Base interactions energy: -447.576 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.002 local terms energy: -149.460137 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -571.934797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.934797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.304826 (E_RNA) where: Base-Base interactions energy: -441.119 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.312 local terms energy: -130.873449 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -535.291644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.291644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.163488 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -161.550 Base-Backbone interact. energy: 0.728 local terms energy: -117.462027 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -645.340129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.340129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.483824 (E_RNA) where: Base-Base interactions energy: -482.587 where: short stacking energy: -184.835 Base-Backbone interact. energy: -0.122 local terms energy: -162.775405 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -50.830 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -637.477627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.477627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.612932 (E_RNA) where: Base-Base interactions energy: -473.354 where: short stacking energy: -183.353 Base-Backbone interact. energy: -0.148 local terms energy: -164.110341 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.121 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -631.868413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.868413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.975024 (E_RNA) where: Base-Base interactions energy: -471.314 where: short stacking energy: -177.998 Base-Backbone interact. energy: -0.122 local terms energy: -160.538889 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -626.621329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.621329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.766379 (E_RNA) where: Base-Base interactions energy: -469.691 where: short stacking energy: -178.260 Base-Backbone interact. energy: -0.041 local terms energy: -157.034188 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -50.942 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: 178 Temperature: 1.100000 Total energy: -613.088079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.088079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698413 (E_RNA) where: Base-Base interactions energy: -458.373 where: short stacking energy: -176.428 Base-Backbone interact. energy: -0.212 local terms energy: -156.658445 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -600.422565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031302 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.316 local terms energy: -143.676314 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -602.982062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.982062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.096732 (E_RNA) where: Base-Base interactions energy: -450.390 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.000 local terms energy: -153.128876 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -592.699256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.931678 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.577 local terms energy: -154.087549 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -49.105 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -581.690616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.807865 (E_RNA) where: Base-Base interactions energy: -455.051 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.398 local terms energy: -126.358981 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.410 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -537.656724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.656724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485996 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.816 local terms energy: -126.952398 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -649.755242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.755242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.875415 (E_RNA) where: Base-Base interactions energy: -492.858 where: short stacking energy: -189.677 Base-Backbone interact. energy: -0.074 local terms energy: -156.943928 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -639.858229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.858229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.196284 (E_RNA) where: Base-Base interactions energy: -482.290 where: short stacking energy: -188.222 Base-Backbone interact. energy: -0.043 local terms energy: -157.863323 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.741 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -636.065699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.065699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.205302 (E_RNA) where: Base-Base interactions energy: -474.605 where: short stacking energy: -182.933 Base-Backbone interact. energy: -0.367 local terms energy: -161.233569 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -628.780055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.780055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.853913 (E_RNA) where: Base-Base interactions energy: -467.772 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.332 local terms energy: -160.749214 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.669 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -620.490383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.490383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.105631 (E_RNA) where: Base-Base interactions energy: -461.534 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.239 local terms energy: -159.331809 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -604.646523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.646523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965082 (E_RNA) where: Base-Base interactions energy: -448.823 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.000 local terms energy: -156.141853 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -599.987968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.987968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328077 (E_RNA) where: Base-Base interactions energy: -446.781 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.003 local terms energy: -153.544302 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -598.100680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.100680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.536105 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.158 local terms energy: -146.911368 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.048 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -583.685399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.685399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.895080 (E_RNA) where: Base-Base interactions energy: -446.267 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.061 local terms energy: -137.566650 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -48.441 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -528.543335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.899612 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.239 local terms energy: -136.035888 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -655.355341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.355341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.572669 (E_RNA) where: Base-Base interactions energy: -486.199 where: short stacking energy: -180.753 Base-Backbone interact. energy: -0.000 local terms energy: -169.373313 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -642.673653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.673653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.843166 (E_RNA) where: Base-Base interactions energy: -481.731 where: short stacking energy: -183.569 Base-Backbone interact. energy: -0.003 local terms energy: -161.109435 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.731 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -640.557732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.557732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.770815 (E_RNA) where: Base-Base interactions energy: -475.400 where: short stacking energy: -180.192 Base-Backbone interact. energy: -0.280 local terms energy: -165.090761 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -626.069593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.069593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.575010 (E_RNA) where: Base-Base interactions energy: -468.974 where: short stacking energy: -181.591 Base-Backbone interact. energy: -0.001 local terms energy: -157.600310 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -50.126 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -626.453606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.453606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.624073 (E_RNA) where: Base-Base interactions energy: -469.645 where: short stacking energy: -177.338 Base-Backbone interact. energy: -0.043 local terms energy: -158.055266 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -622.074225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.074225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.261194 (E_RNA) where: Base-Base interactions energy: -467.096 where: short stacking energy: -178.201 Base-Backbone interact. energy: -0.291 local terms energy: -154.873565 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.961 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -609.770403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.770403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900158 (E_RNA) where: Base-Base interactions energy: -458.461 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.078 local terms energy: -151.360807 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -48.856 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -596.772381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.772381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.240045 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.175 local terms energy: -150.973373 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -585.122474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402157 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.012 local terms energy: -139.424285 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -44.737 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -531.155177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.155177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.281857 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.065 local terms energy: -126.978097 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -643.775334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.775334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.827874 (E_RNA) where: Base-Base interactions energy: -478.560 where: short stacking energy: -180.331 Base-Backbone interact. energy: -0.003 local terms energy: -168.471101 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -641.832527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.832527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.065205 (E_RNA) where: Base-Base interactions energy: -479.139 where: short stacking energy: -182.423 Base-Backbone interact. energy: -0.001 local terms energy: -162.925808 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -52.540 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -643.234509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.234509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.286833 (E_RNA) where: Base-Base interactions energy: -479.818 where: short stacking energy: -184.701 Base-Backbone interact. energy: -0.000 local terms energy: -163.468996 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -630.555609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.555609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.716853 (E_RNA) where: Base-Base interactions energy: -470.068 where: short stacking energy: -180.147 Base-Backbone interact. energy: -0.041 local terms energy: -160.607506 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -606.699075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941095 (E_RNA) where: Base-Base interactions energy: -467.049 where: short stacking energy: -176.749 Base-Backbone interact. energy: -0.216 local terms energy: -139.676468 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -613.987073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.987073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.564826 (E_RNA) where: Base-Base interactions energy: -455.249 where: short stacking energy: -177.416 Base-Backbone interact. energy: -0.004 local terms energy: -159.311954 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -602.291537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.291537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386947 (E_RNA) where: Base-Base interactions energy: -456.848 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.010 local terms energy: -145.528963 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -583.491536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624949 (E_RNA) where: Base-Base interactions energy: -448.874 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.362 local terms energy: -134.388995 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -47.095 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -593.731001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.969608 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.256 local terms energy: -139.722092 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -50.155 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -534.596785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.596785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.247931 (E_RNA) where: Base-Base interactions energy: -417.875 where: short stacking energy: -157.108 Base-Backbone interact. energy: 0.786 local terms energy: -118.448655 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -646.733978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.733978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.738671 (E_RNA) where: Base-Base interactions energy: -482.815 where: short stacking energy: -183.632 Base-Backbone interact. energy: -0.000 local terms energy: -163.923081 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.510 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: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -641.042049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.042049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.109172 (E_RNA) where: Base-Base interactions energy: -478.003 where: short stacking energy: -184.412 Base-Backbone interact. energy: -0.003 local terms energy: -163.103748 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -631.004704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.004704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.764784 (E_RNA) where: Base-Base interactions energy: -462.042 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.002 local terms energy: -169.721034 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -625.005209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.005209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.387905 (E_RNA) where: Base-Base interactions energy: -468.698 where: short stacking energy: -175.809 Base-Backbone interact. energy: -0.214 local terms energy: -156.476788 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -632.074193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.074193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.259032 (E_RNA) where: Base-Base interactions energy: -474.406 where: short stacking energy: -184.379 Base-Backbone interact. energy: -0.332 local terms energy: -157.521402 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.085 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: 182 Temperature: 1.150000 Total energy: -618.872163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.872163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.162860 (E_RNA) where: Base-Base interactions energy: -463.456 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.002 local terms energy: -156.501386 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -598.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512163 (E_RNA) where: Base-Base interactions energy: -459.432 where: short stacking energy: -174.391 Base-Backbone interact. energy: -0.214 local terms energy: -138.866007 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -595.346245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.346245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806102 (E_RNA) where: Base-Base interactions energy: -441.154 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.085 local terms energy: -154.566831 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -598.538803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.051955 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -166.065 Base-Backbone interact. energy: 0.219 local terms energy: -157.756494 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -522.503817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.503817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191378 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.096 local terms energy: -124.025433 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -651.349480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.349480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.701520 (E_RNA) where: Base-Base interactions energy: -486.950 where: short stacking energy: -186.453 Base-Backbone interact. energy: -0.000 local terms energy: -165.788687 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -636.536560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.536560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.647607 (E_RNA) where: Base-Base interactions energy: -472.595 where: short stacking energy: -175.523 Base-Backbone interact. energy: -0.001 local terms energy: -164.051324 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.575 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -635.562552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.562552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.602592 (E_RNA) where: Base-Base interactions energy: -464.565 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.683 local terms energy: -170.354438 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.965 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: 183 Temperature: 1.050000 Total energy: -632.239528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.239528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.487626 (E_RNA) where: Base-Base interactions energy: -468.248 where: short stacking energy: -182.375 Base-Backbone interact. energy: -0.000 local terms energy: -164.239618 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.099 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: 183 Temperature: 1.100000 Total energy: -616.743236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.743236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.136411 (E_RNA) where: Base-Base interactions energy: -461.445 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.281 local terms energy: -155.409861 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -601.728772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.056802 (E_RNA) where: Base-Base interactions energy: -458.186 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.310 local terms energy: -143.560636 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -616.433953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.433953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.192227 (E_RNA) where: Base-Base interactions energy: -448.108 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.490 local terms energy: -168.595015 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.110 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -597.441883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816989 (E_RNA) where: Base-Base interactions energy: -451.314 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.007 local terms energy: -146.496261 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -583.499527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.499527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.912663 (E_RNA) where: Base-Base interactions energy: -455.282 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.637 local terms energy: -127.992877 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -551.768157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.123397 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.303 local terms energy: -131.714133 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -643.701229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.701229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.094238 (E_RNA) where: Base-Base interactions energy: -478.880 where: short stacking energy: -180.755 Base-Backbone interact. energy: -0.122 local terms energy: -165.092331 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.164 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: 184 Temperature: 0.950000 Total energy: -641.681883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.681883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.911102 (E_RNA) where: Base-Base interactions energy: -474.366 where: short stacking energy: -179.629 Base-Backbone interact. energy: -0.123 local terms energy: -167.519119 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -629.422967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.422967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.549869 (E_RNA) where: Base-Base interactions energy: -463.359 where: short stacking energy: -180.345 Base-Backbone interact. energy: -0.002 local terms energy: -166.188730 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -622.882932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.882932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.092950 (E_RNA) where: Base-Base interactions energy: -466.184 where: short stacking energy: -176.074 Base-Backbone interact. energy: -0.615 local terms energy: -156.293482 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -615.634343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.634343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.038969 (E_RNA) where: Base-Base interactions energy: -462.420 where: short stacking energy: -176.692 Base-Backbone interact. energy: -0.367 local terms energy: -153.252204 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -49.046 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: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -609.277704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.277704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.466794 (E_RNA) where: Base-Base interactions energy: -453.465 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.442 local terms energy: -155.560184 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -603.048788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.048788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706478 (E_RNA) where: Base-Base interactions energy: -451.941 where: short stacking energy: -174.927 Base-Backbone interact. energy: -0.639 local terms energy: -151.125966 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -602.848125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646832 (E_RNA) where: Base-Base interactions energy: -463.042 where: short stacking energy: -176.799 Base-Backbone interact. energy: -0.157 local terms energy: -140.447747 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -585.908134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.908134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.365562 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.001 local terms energy: -142.480063 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -531.096000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.731133 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -150.851 Base-Backbone interact. energy: 3.007 local terms energy: -120.529264 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -37.293 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -647.428357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.428357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.510673 (E_RNA) where: Base-Base interactions energy: -484.202 where: short stacking energy: -188.137 Base-Backbone interact. energy: -0.001 local terms energy: -163.307393 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -50.337 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -638.489500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.489500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.793875 (E_RNA) where: Base-Base interactions energy: -472.155 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.044 local terms energy: -166.594376 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.405 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: 185 Temperature: 1.000000 Total energy: -634.907288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.907288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.208947 (E_RNA) where: Base-Base interactions energy: -479.908 where: short stacking energy: -189.179 Base-Backbone interact. energy: -0.044 local terms energy: -155.256772 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -625.120339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.120339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.231513 (E_RNA) where: Base-Base interactions energy: -474.991 where: short stacking energy: -177.412 Base-Backbone interact. energy: -0.218 local terms energy: -150.023179 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -610.507393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.507393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657636 (E_RNA) where: Base-Base interactions energy: -454.938 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.001 local terms energy: -155.719985 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -610.976085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.765044 (E_RNA) where: Base-Base interactions energy: -459.238 where: short stacking energy: -175.567 Base-Backbone interact. energy: -0.002 local terms energy: -152.524906 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -613.449934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.449934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.744870 (E_RNA) where: Base-Base interactions energy: -451.166 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.289 local terms energy: -162.289858 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -595.881549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194914 (E_RNA) where: Base-Base interactions energy: -462.011 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.002 local terms energy: -134.625197 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -585.598475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.598475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.222595 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.213 local terms energy: -142.008631 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -48.939 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -537.839197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402849 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -150.525 Base-Backbone interact. energy: -0.367 local terms energy: -130.405288 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -644.609658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.609658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.818460 (E_RNA) where: Base-Base interactions energy: -479.848 where: short stacking energy: -182.323 Base-Backbone interact. energy: -0.007 local terms energy: -164.962767 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -645.189156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.189156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.435850 (E_RNA) where: Base-Base interactions energy: -485.288 where: short stacking energy: -187.516 Base-Backbone interact. energy: -0.001 local terms energy: -160.147652 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -47.825 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: 186 Temperature: 1.000000 Total energy: -628.426706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.426706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.543680 (E_RNA) where: Base-Base interactions energy: -469.899 where: short stacking energy: -179.311 Base-Backbone interact. energy: -0.042 local terms energy: -158.603477 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -632.741346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.741346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.895451 (E_RNA) where: Base-Base interactions energy: -476.561 where: short stacking energy: -184.194 Base-Backbone interact. energy: -0.002 local terms energy: -156.332931 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -622.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.998340 (E_RNA) where: Base-Base interactions energy: -473.931 where: short stacking energy: -180.905 Base-Backbone interact. energy: -0.122 local terms energy: -148.972573 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -606.434297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.434297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132911 (E_RNA) where: Base-Base interactions energy: -456.512 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.043 local terms energy: -150.578359 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -611.826527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.826527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.956783 (E_RNA) where: Base-Base interactions energy: -457.025 where: short stacking energy: -177.913 Base-Backbone interact. energy: -0.293 local terms energy: -154.638632 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.609 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -593.893857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.893857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243648 (E_RNA) where: Base-Base interactions energy: -444.943 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.292 local terms energy: -149.022890 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -579.746071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.345209 (E_RNA) where: Base-Base interactions energy: -451.104 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.576 local terms energy: -128.665499 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -538.483161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.483161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837376 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -158.787 Base-Backbone interact. energy: 0.032 local terms energy: -119.064014 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -655.796097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.796097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.895235 (E_RNA) where: Base-Base interactions energy: -488.358 where: short stacking energy: -189.384 Base-Backbone interact. energy: -0.001 local terms energy: -167.536202 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -635.023984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.023984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.089574 (E_RNA) where: Base-Base interactions energy: -472.100 where: short stacking energy: -178.801 Base-Backbone interact. energy: -0.000 local terms energy: -162.989008 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -49.920 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -620.310360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.310360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.717538 (E_RNA) where: Base-Base interactions energy: -463.961 where: short stacking energy: -176.750 Base-Backbone interact. energy: -0.000 local terms energy: -156.755933 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -622.847543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.847543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.216449 (E_RNA) where: Base-Base interactions energy: -474.480 where: short stacking energy: -182.104 Base-Backbone interact. energy: -0.001 local terms energy: -148.735501 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.947 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: 187 Temperature: 1.100000 Total energy: -619.480431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.480431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.769239 (E_RNA) where: Base-Base interactions energy: -453.565 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.001 local terms energy: -166.254839 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -615.136491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.136491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.425538 (E_RNA) where: Base-Base interactions energy: -460.644 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.002 local terms energy: -154.779586 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.170 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -598.344823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531201 (E_RNA) where: Base-Base interactions energy: -450.111 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.749 local terms energy: -147.670754 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -603.503337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646265 (E_RNA) where: Base-Base interactions energy: -458.340 where: short stacking energy: -174.158 Base-Backbone interact. energy: -1.066 local terms energy: -145.466046 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -595.406980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.406980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741812 (E_RNA) where: Base-Base interactions energy: -445.154 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.042 local terms energy: -151.566114 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -568.889850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.889850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.298750 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.589 local terms energy: -134.117696 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -641.262354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.262354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.497976 (E_RNA) where: Base-Base interactions energy: -475.211 where: short stacking energy: -180.987 Base-Backbone interact. energy: -0.158 local terms energy: -166.128915 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.578 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -645.168516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.168516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.465398 (E_RNA) where: Base-Base interactions energy: -475.076 where: short stacking energy: -183.000 Base-Backbone interact. energy: -0.000 local terms energy: -170.388582 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -631.066129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.066129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.238685 (E_RNA) where: Base-Base interactions energy: -470.897 where: short stacking energy: -181.092 Base-Backbone interact. energy: -0.140 local terms energy: -160.201891 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.181 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -623.088621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.088621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.285028 (E_RNA) where: Base-Base interactions energy: -467.066 where: short stacking energy: -178.226 Base-Backbone interact. energy: -0.435 local terms energy: -155.783365 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -618.558433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.558433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.864771 (E_RNA) where: Base-Base interactions energy: -461.976 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.005 local terms energy: -156.884181 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -52.085 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -610.279755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.279755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761620 (E_RNA) where: Base-Base interactions energy: -459.138 where: short stacking energy: -176.759 Base-Backbone interact. energy: -0.648 local terms energy: -150.976120 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -611.165373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.165373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.408716 (E_RNA) where: Base-Base interactions energy: -457.408 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.212 local terms energy: -153.788424 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.260 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: 188 Temperature: 1.250000 Total energy: -600.594020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.594020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074265 (E_RNA) where: Base-Base interactions energy: -454.141 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.001 local terms energy: -146.931735 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -546.533167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.533167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.221245 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.860 local terms energy: -125.081685 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -38.822 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -603.844466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.844466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.281577 (E_RNA) where: Base-Base interactions energy: -454.291 where: short stacking energy: -176.070 Base-Backbone interact. energy: -0.244 local terms energy: -149.798157 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.437 (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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -647.386835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.386835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.651153 (E_RNA) where: Base-Base interactions energy: -484.819 where: short stacking energy: -184.064 Base-Backbone interact. energy: -0.000 local terms energy: -162.831691 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -644.528240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.528240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.650355 (E_RNA) where: Base-Base interactions energy: -478.285 where: short stacking energy: -180.996 Base-Backbone interact. energy: -0.002 local terms energy: -166.364222 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -621.949712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.949712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.998000 (E_RNA) where: Base-Base interactions energy: -462.013 where: short stacking energy: -178.345 Base-Backbone interact. energy: -0.590 local terms energy: -159.394975 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.381 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -629.606443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.606443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.842747 (E_RNA) where: Base-Base interactions energy: -462.212 where: short stacking energy: -174.621 Base-Backbone interact. energy: -1.184 local terms energy: -166.446648 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -616.862749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.862749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.130958 (E_RNA) where: Base-Base interactions energy: -465.202 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.001 local terms energy: -151.928203 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.332 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: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -611.514911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.514911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671779 (E_RNA) where: Base-Base interactions energy: -465.324 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.156 local terms energy: -146.191401 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -609.090063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.090063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144073 (E_RNA) where: Base-Base interactions energy: -458.558 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.059 local terms energy: -151.017405 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -610.450357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.450357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.682104 (E_RNA) where: Base-Base interactions energy: -454.937 where: short stacking energy: -177.036 Base-Backbone interact. energy: -0.175 local terms energy: -155.570306 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -47.398 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -557.825653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.123291 (E_RNA) where: Base-Base interactions energy: -411.181 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.258 local terms energy: -146.731337 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -602.932777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076391 (E_RNA) where: Base-Base interactions energy: -459.486 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.001 local terms energy: -143.589925 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -50.312 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: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -648.815341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.815341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.907141 (E_RNA) where: Base-Base interactions energy: -483.191 where: short stacking energy: -183.497 Base-Backbone interact. energy: -0.000 local terms energy: -165.715609 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -47.788 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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -642.555881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.555881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.618692 (E_RNA) where: Base-Base interactions energy: -480.875 where: short stacking energy: -186.017 Base-Backbone interact. energy: -0.197 local terms energy: -161.546594 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -634.148741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.148741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.263359 (E_RNA) where: Base-Base interactions energy: -468.136 where: short stacking energy: -176.996 Base-Backbone interact. energy: -0.006 local terms energy: -166.121042 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -48.646 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -633.062672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.062672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.462218 (E_RNA) where: Base-Base interactions energy: -474.187 where: short stacking energy: -184.281 Base-Backbone interact. energy: -0.000 local terms energy: -159.274901 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.041 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -631.508859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.508859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.633707 (E_RNA) where: Base-Base interactions energy: -470.914 where: short stacking energy: -179.913 Base-Backbone interact. energy: -0.003 local terms energy: -160.716684 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -611.304520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.304520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.728202 (E_RNA) where: Base-Base interactions energy: -458.932 where: short stacking energy: -180.663 Base-Backbone interact. energy: -0.001 local terms energy: -152.795139 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -591.236671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.876698 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.000 local terms energy: -149.280176 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -602.292836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.787301 (E_RNA) where: Base-Base interactions energy: -462.025 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.527 local terms energy: -140.235411 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -587.519180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911772 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.013 local terms energy: -151.115910 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -46.269 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -537.749323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.749323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.204138 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -157.882 Base-Backbone interact. energy: 1.538 local terms energy: -120.469757 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -39.142 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: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -644.054853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.054853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.120692 (E_RNA) where: Base-Base interactions energy: -476.414 where: short stacking energy: -183.220 Base-Backbone interact. energy: -0.448 local terms energy: -167.258099 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -650.354320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.354320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.647560 (E_RNA) where: Base-Base interactions energy: -483.270 where: short stacking energy: -184.882 Base-Backbone interact. energy: -0.001 local terms energy: -167.377225 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.738 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -621.045359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.045359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.315172 (E_RNA) where: Base-Base interactions energy: -457.676 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.994 local terms energy: -162.645833 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -622.288448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.288448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.663955 (E_RNA) where: Base-Base interactions energy: -464.280 where: short stacking energy: -181.272 Base-Backbone interact. energy: -0.001 local terms energy: -158.382936 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.727 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -635.174506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.174506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.362163 (E_RNA) where: Base-Base interactions energy: -470.844 where: short stacking energy: -184.658 Base-Backbone interact. energy: -0.042 local terms energy: -164.476571 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -604.190740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.190740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.629149 (E_RNA) where: Base-Base interactions energy: -465.631 where: short stacking energy: -178.451 Base-Backbone interact. energy: -0.289 local terms energy: -138.709257 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -604.655487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.655487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045934 (E_RNA) where: Base-Base interactions energy: -459.186 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.279 local terms energy: -147.033158 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -590.882239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.422405 (E_RNA) where: Base-Base interactions energy: -450.844 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.007 local terms energy: -142.962366 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -599.804447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208017 (E_RNA) where: Base-Base interactions energy: -450.607 where: short stacking energy: -171.428 Base-Backbone interact. energy: 1.323 local terms energy: -150.923840 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.289 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -543.106694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.106694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546615 (E_RNA) where: Base-Base interactions energy: -414.251 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.443 local terms energy: -129.852690 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -648.767334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.767334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.453772 (E_RNA) where: Base-Base interactions energy: -478.248 where: short stacking energy: -185.742 Base-Backbone interact. energy: -0.813 local terms energy: -170.393074 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -50.652 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -644.477430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.477430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.647103 (E_RNA) where: Base-Base interactions energy: -475.594 where: short stacking energy: -177.526 Base-Backbone interact. energy: -0.909 local terms energy: -168.143448 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.534 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: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -636.124076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.124076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.190723 (E_RNA) where: Base-Base interactions energy: -474.353 where: short stacking energy: -181.798 Base-Backbone interact. energy: -0.212 local terms energy: -161.625726 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -623.264163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.264163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.605441 (E_RNA) where: Base-Base interactions energy: -468.274 where: short stacking energy: -180.881 Base-Backbone interact. energy: -0.001 local terms energy: -155.330562 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -616.736847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.736847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.135917 (E_RNA) where: Base-Base interactions energy: -464.444 where: short stacking energy: -179.093 Base-Backbone interact. energy: -0.123 local terms energy: -152.568377 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -618.437754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.437754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.734124 (E_RNA) where: Base-Base interactions energy: -461.479 where: short stacking energy: -178.528 Base-Backbone interact. energy: -0.000 local terms energy: -157.254627 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.482 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -600.236074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.236074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200041 (E_RNA) where: Base-Base interactions energy: -457.298 where: short stacking energy: -183.218 Base-Backbone interact. energy: -0.003 local terms energy: -144.073301 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -609.281941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.281941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.664345 (E_RNA) where: Base-Base interactions energy: -459.042 where: short stacking energy: -178.648 Base-Backbone interact. energy: -0.161 local terms energy: -151.287346 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -600.584128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.584128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998721 (E_RNA) where: Base-Base interactions energy: -457.290 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.198 local terms energy: -143.510362 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -554.325555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032010 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -149.393 Base-Backbone interact. energy: 0.141 local terms energy: -138.134060 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -40.723 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -647.737778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.737778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.026870 (E_RNA) where: Base-Base interactions energy: -476.546 where: short stacking energy: -183.026 Base-Backbone interact. energy: -0.289 local terms energy: -171.192381 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -640.736488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.736488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.815060 (E_RNA) where: Base-Base interactions energy: -474.030 where: short stacking energy: -178.925 Base-Backbone interact. energy: -0.001 local terms energy: -166.783359 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.803 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: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -631.443664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.443664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.606029 (E_RNA) where: Base-Base interactions energy: -469.664 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.327 local terms energy: -161.615558 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -622.336186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.336186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.564242 (E_RNA) where: Base-Base interactions energy: -468.146 where: short stacking energy: -179.022 Base-Backbone interact. energy: -0.290 local terms energy: -154.128557 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -623.712047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.712047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.996486 (E_RNA) where: Base-Base interactions energy: -463.904 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.591 local terms energy: -159.501762 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -616.162277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.162277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.375157 (E_RNA) where: Base-Base interactions energy: -456.825 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.239 local terms energy: -159.310622 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -608.883021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.883021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.036014 (E_RNA) where: Base-Base interactions energy: -467.239 where: short stacking energy: -176.669 Base-Backbone interact. energy: -0.001 local terms energy: -141.796080 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -46.626 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -598.383569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876156 (E_RNA) where: Base-Base interactions energy: -452.232 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.206 local terms energy: -146.757733 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -594.127377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216308 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.005 local terms energy: -150.611561 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -537.742056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.742056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.081803 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.061 local terms energy: -121.036835 where: bonds (distance) C4'-P energy: -7.838 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -40.040 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: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -642.066819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.066819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.344676 (E_RNA) where: Base-Base interactions energy: -474.002 where: short stacking energy: -184.011 Base-Backbone interact. energy: -0.006 local terms energy: -168.336387 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.264 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -636.891832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.891832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.182069 (E_RNA) where: Base-Base interactions energy: -473.769 where: short stacking energy: -177.066 Base-Backbone interact. energy: -0.043 local terms energy: -163.370224 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -638.379993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.379993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.615684 (E_RNA) where: Base-Base interactions energy: -469.696 where: short stacking energy: -180.580 Base-Backbone interact. energy: -0.075 local terms energy: -168.844597 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -50.246 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -623.004957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.004957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.134716 (E_RNA) where: Base-Base interactions energy: -483.584 where: short stacking energy: -187.099 Base-Backbone interact. energy: -0.003 local terms energy: -139.547148 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -610.303919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.303919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.831352 (E_RNA) where: Base-Base interactions energy: -456.495 where: short stacking energy: -175.646 Base-Backbone interact. energy: -0.083 local terms energy: -154.253252 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -614.365473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.365473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.113752 (E_RNA) where: Base-Base interactions energy: -461.042 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.002 local terms energy: -154.070064 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -48.871 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: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -604.131060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.131060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202171 (E_RNA) where: Base-Base interactions energy: -468.623 where: short stacking energy: -176.484 Base-Backbone interact. energy: -0.001 local terms energy: -138.033733 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -608.612428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.612428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.081532 (E_RNA) where: Base-Base interactions energy: -463.440 where: short stacking energy: -177.693 Base-Backbone interact. energy: -1.141 local terms energy: -144.500894 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -48.856 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -585.033964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.033964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684965 (E_RNA) where: Base-Base interactions energy: -456.197 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.046 local terms energy: -129.441972 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -537.057723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.057723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.176835 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.068 local terms energy: -125.648626 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -650.085687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.085687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.143263 (E_RNA) where: Base-Base interactions energy: -488.646 where: short stacking energy: -184.981 Base-Backbone interact. energy: -0.281 local terms energy: -161.216480 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -639.373163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.373163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.631617 (E_RNA) where: Base-Base interactions energy: -479.720 where: short stacking energy: -182.055 Base-Backbone interact. energy: -0.289 local terms energy: -159.622182 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -641.347328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.347328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.376487 (E_RNA) where: Base-Base interactions energy: -484.438 where: short stacking energy: -183.850 Base-Backbone interact. energy: -0.211 local terms energy: -156.727468 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.821 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -631.477003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.477003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.078234 (E_RNA) where: Base-Base interactions energy: -468.738 where: short stacking energy: -181.298 Base-Backbone interact. energy: -0.616 local terms energy: -162.723542 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -620.182249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.182249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.371467 (E_RNA) where: Base-Base interactions energy: -467.366 where: short stacking energy: -180.071 Base-Backbone interact. energy: -0.001 local terms energy: -153.003998 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -612.159014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.159014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.334708 (E_RNA) where: Base-Base interactions energy: -467.912 where: short stacking energy: -179.496 Base-Backbone interact. energy: -0.015 local terms energy: -144.407752 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -599.191536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412513 (E_RNA) where: Base-Base interactions energy: -450.203 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.043 local terms energy: -149.166291 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -591.329738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.329738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695353 (E_RNA) where: Base-Base interactions energy: -447.995 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.028 local terms energy: -143.672575 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -585.127858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641056 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.161 local terms energy: -144.375539 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -48.112 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -535.690620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.690620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.637890 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.367 local terms energy: -123.964093 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -649.048104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.048104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.087770 (E_RNA) where: Base-Base interactions energy: -480.107 where: short stacking energy: -181.629 Base-Backbone interact. energy: -0.004 local terms energy: -168.976602 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.197 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -643.059899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.059899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.095338 (E_RNA) where: Base-Base interactions energy: -476.402 where: short stacking energy: -182.751 Base-Backbone interact. energy: -0.616 local terms energy: -166.077262 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -630.878105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.878105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.439210 (E_RNA) where: Base-Base interactions energy: -478.443 where: short stacking energy: -189.146 Base-Backbone interact. energy: -0.043 local terms energy: -153.281853 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -632.125602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.125602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.338934 (E_RNA) where: Base-Base interactions energy: -475.701 where: short stacking energy: -179.258 Base-Backbone interact. energy: -0.000 local terms energy: -156.637579 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.836 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -625.885324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.885324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.398660 (E_RNA) where: Base-Base interactions energy: -472.083 where: short stacking energy: -180.617 Base-Backbone interact. energy: -0.012 local terms energy: -154.303295 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -614.246867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.246867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.401534 (E_RNA) where: Base-Base interactions energy: -459.584 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.004 local terms energy: -154.813233 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.236 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -595.652870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107297 (E_RNA) where: Base-Base interactions energy: -455.077 where: short stacking energy: -176.762 Base-Backbone interact. energy: -0.002 local terms energy: -141.363124 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -596.414253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735771 (E_RNA) where: Base-Base interactions energy: -454.567 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.180 local terms energy: -141.988298 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.778 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -597.206554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.206554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.415774 (E_RNA) where: Base-Base interactions energy: -450.684 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.251 local terms energy: -146.481174 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -535.333175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.333175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.109228 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -147.386 Base-Backbone interact. energy: 0.449 local terms energy: -125.823327 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -645.655585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.655585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.755384 (E_RNA) where: Base-Base interactions energy: -482.501 where: short stacking energy: -186.177 Base-Backbone interact. energy: -0.291 local terms energy: -162.963903 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -639.808555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.808555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.152466 (E_RNA) where: Base-Base interactions energy: -470.785 where: short stacking energy: -182.655 Base-Backbone interact. energy: -0.164 local terms energy: -169.203208 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -634.437313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.437313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.549270 (E_RNA) where: Base-Base interactions energy: -478.674 where: short stacking energy: -184.867 Base-Backbone interact. energy: -0.000 local terms energy: -155.874452 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -49.755 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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -631.814655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.814655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.955036 (E_RNA) where: Base-Base interactions energy: -475.431 where: short stacking energy: -182.750 Base-Backbone interact. energy: -0.001 local terms energy: -156.523184 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -611.168901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.168901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.242630 (E_RNA) where: Base-Base interactions energy: -457.342 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.156 local terms energy: -153.744385 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.885 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: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -585.290011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595072 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.412 local terms energy: -139.649817 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -608.215749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.215749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.354869 (E_RNA) where: Base-Base interactions energy: -449.655 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.001 local terms energy: -158.698467 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.079 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -603.750371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118426 (E_RNA) where: Base-Base interactions energy: -452.548 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.282 local terms energy: -151.287953 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -589.502255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.912698 (E_RNA) where: Base-Base interactions energy: -443.873 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.159 local terms energy: -145.880798 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -530.007171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.007171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.324781 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.294 local terms energy: -120.144044 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -652.253090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.253090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.553749 (E_RNA) where: Base-Base interactions energy: -487.348 where: short stacking energy: -187.604 Base-Backbone interact. energy: -0.157 local terms energy: -165.048193 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -638.458050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.458050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.525116 (E_RNA) where: Base-Base interactions energy: -480.160 where: short stacking energy: -181.227 Base-Backbone interact. energy: -0.001 local terms energy: -158.364342 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -631.405697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.405697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.636071 (E_RNA) where: Base-Base interactions energy: -474.493 where: short stacking energy: -183.466 Base-Backbone interact. energy: -0.280 local terms energy: -156.863144 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -620.368776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.368776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.766589 (E_RNA) where: Base-Base interactions energy: -459.401 where: short stacking energy: -177.967 Base-Backbone interact. energy: -0.156 local terms energy: -161.209255 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -48.654 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: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -622.192029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.192029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.263069 (E_RNA) where: Base-Base interactions energy: -468.300 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.126 local terms energy: -153.836487 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.450 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -595.269806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.269806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439472 (E_RNA) where: Base-Base interactions energy: -460.950 where: short stacking energy: -176.060 Base-Backbone interact. energy: -0.294 local terms energy: -135.387545 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -618.781415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.781415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.029527 (E_RNA) where: Base-Base interactions energy: -463.146 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.574 local terms energy: -155.897229 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -608.881402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.881402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.990865 (E_RNA) where: Base-Base interactions energy: -463.177 where: short stacking energy: -177.233 Base-Backbone interact. energy: -0.001 local terms energy: -145.813343 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -592.776183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.178357 (E_RNA) where: Base-Base interactions energy: -457.881 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.003 local terms energy: -135.294594 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.334 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -534.672927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.672927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.309969 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.035 local terms energy: -122.226517 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -37.821 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -649.035081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.035081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.140764 (E_RNA) where: Base-Base interactions energy: -485.670 where: short stacking energy: -185.793 Base-Backbone interact. energy: -0.000 local terms energy: -163.470445 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -636.601420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.601420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.698042 (E_RNA) where: Base-Base interactions energy: -478.252 where: short stacking energy: -179.012 Base-Backbone interact. energy: -0.240 local terms energy: -158.206410 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -51.681 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -632.272446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.272446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.489487 (E_RNA) where: Base-Base interactions energy: -468.933 where: short stacking energy: -181.301 Base-Backbone interact. energy: -0.000 local terms energy: -163.556634 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -637.238217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.238217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.351585 (E_RNA) where: Base-Base interactions energy: -473.351 where: short stacking energy: -179.176 Base-Backbone interact. energy: -0.042 local terms energy: -163.958810 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -619.739018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.739018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.034430 (E_RNA) where: Base-Base interactions energy: -467.807 where: short stacking energy: -177.440 Base-Backbone interact. energy: -0.049 local terms energy: -152.178294 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -619.570148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.570148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.635915 (E_RNA) where: Base-Base interactions energy: -456.979 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.002 local terms energy: -162.654374 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.526 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -599.935131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.099981 (E_RNA) where: Base-Base interactions energy: -454.892 where: short stacking energy: -175.004 Base-Backbone interact. energy: -0.217 local terms energy: -145.226669 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -595.276085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.276085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.662847 (E_RNA) where: Base-Base interactions energy: -462.923 where: short stacking energy: -174.059 Base-Backbone interact. energy: -0.486 local terms energy: -132.253294 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -590.541968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927538 (E_RNA) where: Base-Base interactions energy: -447.947 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.006 local terms energy: -142.974173 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -533.897920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.897920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.107438 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -154.928 Base-Backbone interact. energy: 2.354 local terms energy: -126.525292 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -646.816285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.816285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.203110 (E_RNA) where: Base-Base interactions energy: -475.765 where: short stacking energy: -182.487 Base-Backbone interact. energy: -0.757 local terms energy: -170.681249 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -633.370688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.370688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.487424 (E_RNA) where: Base-Base interactions energy: -473.362 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.001 local terms energy: -160.124455 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.519 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -633.902743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.902743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.948065 (E_RNA) where: Base-Base interactions energy: -469.414 where: short stacking energy: -179.817 Base-Backbone interact. energy: -0.002 local terms energy: -164.532321 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -50.903 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: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -631.949534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.949534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.285756 (E_RNA) where: Base-Base interactions energy: -474.353 where: short stacking energy: -182.386 Base-Backbone interact. energy: -0.362 local terms energy: -158.015113 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -614.747161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.747161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.022290 (E_RNA) where: Base-Base interactions energy: -462.691 where: short stacking energy: -179.728 Base-Backbone interact. energy: -0.004 local terms energy: -152.327381 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -616.308012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.308012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.647387 (E_RNA) where: Base-Base interactions energy: -462.084 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.001 local terms energy: -154.563089 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -597.422967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.873988 (E_RNA) where: Base-Base interactions energy: -452.925 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.001 local terms energy: -144.947505 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -600.400753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.693907 (E_RNA) where: Base-Base interactions energy: -459.413 where: short stacking energy: -180.257 Base-Backbone interact. energy: -0.001 local terms energy: -141.279870 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -535.947688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.947688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.453784 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -147.617 Base-Backbone interact. energy: 0.855 local terms energy: -119.155994 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -38.825 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: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -591.002165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451984 (E_RNA) where: Base-Base interactions energy: -450.684 where: short stacking energy: -176.956 Base-Backbone interact. energy: -0.576 local terms energy: -140.192579 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -50.178 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -645.683788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.683788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.908973 (E_RNA) where: Base-Base interactions energy: -479.989 where: short stacking energy: -184.963 Base-Backbone interact. energy: -0.116 local terms energy: -165.803928 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -52.769 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -637.125110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.125110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.320341 (E_RNA) where: Base-Base interactions energy: -469.781 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.122 local terms energy: -167.417507 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -51.302 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -636.851456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.851456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.989980 (E_RNA) where: Base-Base interactions energy: -475.538 where: short stacking energy: -180.286 Base-Backbone interact. energy: -0.001 local terms energy: -161.451038 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.321 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -628.931620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.931620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.050994 (E_RNA) where: Base-Base interactions energy: -470.099 where: short stacking energy: -180.738 Base-Backbone interact. energy: -0.574 local terms energy: -158.855525 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -626.124265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.124265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.250972 (E_RNA) where: Base-Base interactions energy: -470.292 where: short stacking energy: -179.038 Base-Backbone interact. energy: -0.075 local terms energy: -156.387284 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -609.131245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.131245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.475727 (E_RNA) where: Base-Base interactions energy: -461.512 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.003 local terms energy: -147.960248 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -595.566165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689702 (E_RNA) where: Base-Base interactions energy: -458.401 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.006 local terms energy: -137.282447 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -49.248 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -550.790677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.790677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.560271 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -151.898 Base-Backbone interact. energy: 2.114 local terms energy: -134.167592 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -586.677951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.966567 (E_RNA) where: Base-Base interactions energy: -448.337 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.001 local terms energy: -138.628648 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -582.101905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.400423 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.576 local terms energy: -143.500857 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -648.869278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.869278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.022344 (E_RNA) where: Base-Base interactions energy: -480.749 where: short stacking energy: -182.408 Base-Backbone interact. energy: -0.001 local terms energy: -168.272535 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -49.711 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -642.075240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.075240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.313399 (E_RNA) where: Base-Base interactions energy: -471.942 where: short stacking energy: -182.754 Base-Backbone interact. energy: -0.280 local terms energy: -170.090828 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -635.936645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.936645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.231453 (E_RNA) where: Base-Base interactions energy: -475.081 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.610 local terms energy: -160.541223 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -620.957704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.957704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.353454 (E_RNA) where: Base-Base interactions energy: -471.991 where: short stacking energy: -181.954 Base-Backbone interact. energy: -0.164 local terms energy: -149.198619 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -48.327 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: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -620.449477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.449477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.645343 (E_RNA) where: Base-Base interactions energy: -460.981 where: short stacking energy: -174.521 Base-Backbone interact. energy: -0.000 local terms energy: -159.670765 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -626.663949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.663949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.942850 (E_RNA) where: Base-Base interactions energy: -475.052 where: short stacking energy: -180.458 Base-Backbone interact. energy: -0.042 local terms energy: -151.849324 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -557.912995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084738 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.209 local terms energy: -124.107091 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -594.396195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.396195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.716120 (E_RNA) where: Base-Base interactions energy: -448.486 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.051 local terms energy: -146.179281 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -45.014 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -581.505027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.682556 (E_RNA) where: Base-Base interactions energy: -451.802 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.634 local terms energy: -129.246199 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -44.976 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -582.429691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427447 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.263 local terms energy: -150.908975 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -48.337 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -642.137030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.137030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.279325 (E_RNA) where: Base-Base interactions energy: -477.490 where: short stacking energy: -180.569 Base-Backbone interact. energy: -0.001 local terms energy: -164.788255 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -641.522489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.522489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.950896 (E_RNA) where: Base-Base interactions energy: -473.522 where: short stacking energy: -182.798 Base-Backbone interact. energy: -0.005 local terms energy: -168.424310 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -639.815566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.815566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.943435 (E_RNA) where: Base-Base interactions energy: -476.223 where: short stacking energy: -183.109 Base-Backbone interact. energy: -0.000 local terms energy: -163.720329 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -633.906946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.906946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.082298 (E_RNA) where: Base-Base interactions energy: -476.113 where: short stacking energy: -180.586 Base-Backbone interact. energy: -0.157 local terms energy: -158.779365 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.175 (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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -619.967738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.967738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.212944 (E_RNA) where: Base-Base interactions energy: -462.157 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.001 local terms energy: -158.054846 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -613.609553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.642223 (E_RNA) where: Base-Base interactions energy: -463.726 where: short stacking energy: -178.994 Base-Backbone interact. energy: -0.239 local terms energy: -149.677501 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -48.716 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -557.020764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500831 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -153.633 Base-Backbone interact. energy: 1.274 local terms energy: -143.739770 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -589.205640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460040 (E_RNA) where: Base-Base interactions energy: -448.346 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.013 local terms energy: -141.101493 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -583.367007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233598 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.640 local terms energy: -142.002934 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -589.042310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416846 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.729 local terms energy: -151.005443 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.605 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -643.802846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.802846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.885380 (E_RNA) where: Base-Base interactions energy: -474.452 where: short stacking energy: -183.342 Base-Backbone interact. energy: -0.239 local terms energy: -169.194464 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -636.957211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.957211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.330346 (E_RNA) where: Base-Base interactions energy: -479.128 where: short stacking energy: -183.234 Base-Backbone interact. energy: -0.000 local terms energy: -158.202123 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -634.424983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.424983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.787202 (E_RNA) where: Base-Base interactions energy: -478.046 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.000 local terms energy: -156.741061 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.065 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -622.707676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.707676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.875238 (E_RNA) where: Base-Base interactions energy: -467.922 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.083 local terms energy: -155.733675 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -635.163447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.163447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.394883 (E_RNA) where: Base-Base interactions energy: -481.793 where: short stacking energy: -182.511 Base-Backbone interact. energy: -0.166 local terms energy: -153.435725 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.686 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: 204 Temperature: 1.150000 Total energy: -610.452969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.452969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.993246 (E_RNA) where: Base-Base interactions energy: -460.988 where: short stacking energy: -177.737 Base-Backbone interact. energy: -0.001 local terms energy: -150.003873 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.905 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -588.522659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905599 (E_RNA) where: Base-Base interactions energy: -450.956 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.217 local terms energy: -137.731922 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -45.876 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -548.578427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.578427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.777162 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -147.478 Base-Backbone interact. energy: 1.145 local terms energy: -144.526647 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.199 (S_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: 204 Temperature: 1.300000 Total energy: -594.936199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.936199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.338600 (E_RNA) where: Base-Base interactions energy: -455.175 where: short stacking energy: -176.343 Base-Backbone interact. energy: -0.281 local terms energy: -140.813169 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -592.929628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269742 (E_RNA) where: Base-Base interactions energy: -446.816 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.213 local terms energy: -146.241090 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.535 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: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -645.762533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.762533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.884732 (E_RNA) where: Base-Base interactions energy: -485.571 where: short stacking energy: -186.815 Base-Backbone interact. energy: -0.607 local terms energy: -159.706703 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -647.671238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.671238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.863650 (E_RNA) where: Base-Base interactions energy: -485.115 where: short stacking energy: -188.906 Base-Backbone interact. energy: -0.239 local terms energy: -162.509374 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.142 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -624.514681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.514681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.824344 (E_RNA) where: Base-Base interactions energy: -470.776 where: short stacking energy: -182.120 Base-Backbone interact. energy: -0.292 local terms energy: -153.756163 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -628.230324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.230324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.471756 (E_RNA) where: Base-Base interactions energy: -470.894 where: short stacking energy: -184.609 Base-Backbone interact. energy: -0.197 local terms energy: -157.380542 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -625.705193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.705193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.840215 (E_RNA) where: Base-Base interactions energy: -466.787 where: short stacking energy: -179.920 Base-Backbone interact. energy: -0.000 local terms energy: -159.052717 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -606.938353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.152610 (E_RNA) where: Base-Base interactions energy: -452.686 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.005 local terms energy: -154.462073 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.786 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -595.932047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.170116 (E_RNA) where: Base-Base interactions energy: -455.991 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.006 local terms energy: -140.172760 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -595.007579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.007579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634159 (E_RNA) where: Base-Base interactions energy: -449.651 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.239 local terms energy: -145.744312 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -529.745946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.745946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.615205 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.404 local terms energy: -142.934519 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -594.227787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.534456 (E_RNA) where: Base-Base interactions energy: -450.319 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.002 local terms energy: -144.213367 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.252 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -648.485247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.485247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.589480 (E_RNA) where: Base-Base interactions energy: -480.813 where: short stacking energy: -181.106 Base-Backbone interact. energy: -0.001 local terms energy: -167.775961 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.431 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -636.501756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.501756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.737127 (E_RNA) where: Base-Base interactions energy: -472.883 where: short stacking energy: -185.688 Base-Backbone interact. energy: -0.073 local terms energy: -163.780467 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -632.145556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.145556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.282922 (E_RNA) where: Base-Base interactions energy: -477.177 where: short stacking energy: -180.486 Base-Backbone interact. energy: -0.041 local terms energy: -155.064787 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.952 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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -624.642940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.642940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.765956 (E_RNA) where: Base-Base interactions energy: -471.005 where: short stacking energy: -178.381 Base-Backbone interact. energy: -0.677 local terms energy: -153.083964 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -613.097198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.097198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455792 (E_RNA) where: Base-Base interactions energy: -467.042 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.165 local terms energy: -146.248818 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -46.701 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -614.731372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.731372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.012530 (E_RNA) where: Base-Base interactions energy: -467.018 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.002 local terms energy: -147.992940 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -605.140949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.140949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.412910 (E_RNA) where: Base-Base interactions energy: -465.090 where: short stacking energy: -177.994 Base-Backbone interact. energy: 0.369 local terms energy: -140.691816 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -599.353741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773451 (E_RNA) where: Base-Base interactions energy: -453.883 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.001 local terms energy: -145.888471 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -48.523 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -599.080757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785004 (E_RNA) where: Base-Base interactions energy: -453.519 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.000 local terms energy: -146.265960 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -46.912 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -526.318685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.307570 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.046 local terms energy: -134.665758 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -648.750735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.750735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.051446 (E_RNA) where: Base-Base interactions energy: -472.484 where: short stacking energy: -185.432 Base-Backbone interact. energy: -0.002 local terms energy: -176.686647 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -640.795419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.795419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.034732 (E_RNA) where: Base-Base interactions energy: -480.562 where: short stacking energy: -181.356 Base-Backbone interact. energy: -0.211 local terms energy: -160.261299 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -630.592641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.592641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.026360 (E_RNA) where: Base-Base interactions energy: -466.099 where: short stacking energy: -177.485 Base-Backbone interact. energy: -0.001 local terms energy: -164.925673 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.094 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -635.949448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.949448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.175179 (E_RNA) where: Base-Base interactions energy: -474.894 where: short stacking energy: -184.016 Base-Backbone interact. energy: -0.315 local terms energy: -161.042589 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.226 (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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -603.808034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.808034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037206 (E_RNA) where: Base-Base interactions energy: -451.905 where: short stacking energy: -178.278 Base-Backbone interact. energy: -0.001 local terms energy: -152.130782 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -614.975537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.975537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.135531 (E_RNA) where: Base-Base interactions energy: -464.117 where: short stacking energy: -175.706 Base-Backbone interact. energy: -0.248 local terms energy: -150.769813 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -45.396 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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -608.089043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.089043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235730 (E_RNA) where: Base-Base interactions energy: -461.534 where: short stacking energy: -174.591 Base-Backbone interact. energy: -1.359 local terms energy: -146.318460 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -602.297412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714473 (E_RNA) where: Base-Base interactions energy: -452.143 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.317 local terms energy: -150.253783 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -587.503956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678918 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.009 local terms energy: -137.512376 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -544.691093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.804608 (E_RNA) where: Base-Base interactions energy: -411.649 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.089 local terms energy: -134.066367 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -641.645763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.645763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.720049 (E_RNA) where: Base-Base interactions energy: -483.325 where: short stacking energy: -182.534 Base-Backbone interact. energy: -0.001 local terms energy: -158.394417 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.741 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -644.243105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.243105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.631626 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -186.988 Base-Backbone interact. energy: -0.123 local terms energy: -165.669549 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -635.423488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.423488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.572859 (E_RNA) where: Base-Base interactions energy: -468.725 where: short stacking energy: -182.359 Base-Backbone interact. energy: -0.172 local terms energy: -166.675485 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -633.226809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.226809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.723868 (E_RNA) where: Base-Base interactions energy: -468.044 where: short stacking energy: -180.851 Base-Backbone interact. energy: -0.001 local terms energy: -165.679335 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.835 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -611.778075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.778075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.169933 (E_RNA) where: Base-Base interactions energy: -460.259 where: short stacking energy: -174.851 Base-Backbone interact. energy: -0.018 local terms energy: -151.892590 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -47.204 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: 208 Temperature: 1.150000 Total energy: -605.546324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.546324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221717 (E_RNA) where: Base-Base interactions energy: -456.232 where: short stacking energy: -176.231 Base-Backbone interact. energy: -1.041 local terms energy: -148.948466 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -45.740 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -601.236967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.236967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607707 (E_RNA) where: Base-Base interactions energy: -457.244 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.012 local terms energy: -144.351373 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -598.991969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.991969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661138 (E_RNA) where: Base-Base interactions energy: -450.171 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.122 local terms energy: -149.368128 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -583.113541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.113541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.658093 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.005 local terms energy: -148.140115 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -523.874154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.265275 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.603 local terms energy: -117.290940 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -643.884498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.884498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.934255 (E_RNA) where: Base-Base interactions energy: -474.509 where: short stacking energy: -180.293 Base-Backbone interact. energy: -0.280 local terms energy: -169.145185 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -643.052666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.052666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.444978 (E_RNA) where: Base-Base interactions energy: -479.572 where: short stacking energy: -187.139 Base-Backbone interact. energy: -0.314 local terms energy: -164.002562 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -629.467817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.467817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.887556 (E_RNA) where: Base-Base interactions energy: -470.734 where: short stacking energy: -180.574 Base-Backbone interact. energy: -0.000 local terms energy: -159.153844 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.590 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: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -624.345132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.345132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.513711 (E_RNA) where: Base-Base interactions energy: -463.502 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.002 local terms energy: -161.009250 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -633.919459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.919459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.282356 (E_RNA) where: Base-Base interactions energy: -471.288 where: short stacking energy: -181.416 Base-Backbone interact. energy: -0.160 local terms energy: -162.833883 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -616.344295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.344295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.823299 (E_RNA) where: Base-Base interactions energy: -465.641 where: short stacking energy: -178.589 Base-Backbone interact. energy: -0.122 local terms energy: -153.107385 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -612.166603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.352854 (E_RNA) where: Base-Base interactions energy: -465.324 where: short stacking energy: -176.422 Base-Backbone interact. energy: -0.043 local terms energy: -146.985720 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -584.639030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.639030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187047 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.156 local terms energy: -143.052900 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.024 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -598.539640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036280 (E_RNA) where: Base-Base interactions energy: -453.015 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.007 local terms energy: -146.014300 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -48.554 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -513.679802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.679802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.368844 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.724 local terms energy: -141.158451 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -41.741 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: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -653.721703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.721703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.962886 (E_RNA) where: Base-Base interactions energy: -483.506 where: short stacking energy: -187.238 Base-Backbone interact. energy: -0.360 local terms energy: -170.097212 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.350 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -639.554129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.554129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.734359 (E_RNA) where: Base-Base interactions energy: -475.863 where: short stacking energy: -180.449 Base-Backbone interact. energy: -0.005 local terms energy: -163.866406 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.841 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -627.335902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.335902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.716517 (E_RNA) where: Base-Base interactions energy: -469.904 where: short stacking energy: -181.698 Base-Backbone interact. energy: -0.002 local terms energy: -158.123877 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -626.240405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.240405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.364937 (E_RNA) where: Base-Base interactions energy: -479.359 where: short stacking energy: -180.133 Base-Backbone interact. energy: -0.213 local terms energy: -146.792738 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -620.011556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.011556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.373172 (E_RNA) where: Base-Base interactions energy: -465.866 where: short stacking energy: -177.331 Base-Backbone interact. energy: -0.041 local terms energy: -154.638056 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -621.506824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.506824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.729026 (E_RNA) where: Base-Base interactions energy: -465.313 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.004 local terms energy: -156.412549 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -608.871795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.871795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098378 (E_RNA) where: Base-Base interactions energy: -463.702 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.855 local terms energy: -144.541538 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -590.010648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.010648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290829 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.247 local terms energy: -153.441476 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.333 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -597.529075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101000 (E_RNA) where: Base-Base interactions energy: -456.253 where: short stacking energy: -175.906 Base-Backbone interact. energy: 1.566 local terms energy: -143.414566 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -523.396109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.396109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.913943 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.866 local terms energy: -135.401727 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 5.518 (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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -647.387502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.387502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.701351 (E_RNA) where: Base-Base interactions energy: -479.627 where: short stacking energy: -187.816 Base-Backbone interact. energy: -0.000 local terms energy: -168.073880 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -52.131 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -640.476303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.476303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.797680 (E_RNA) where: Base-Base interactions energy: -475.870 where: short stacking energy: -180.813 Base-Backbone interact. energy: -0.164 local terms energy: -164.763593 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.938 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -628.572164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.572164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.607703 (E_RNA) where: Base-Base interactions energy: -480.217 where: short stacking energy: -183.197 Base-Backbone interact. energy: 1.746 local terms energy: -150.136683 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -623.266573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.266573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.340295 (E_RNA) where: Base-Base interactions energy: -470.202 where: short stacking energy: -176.907 Base-Backbone interact. energy: -0.000 local terms energy: -153.626786 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -622.842125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.842125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.260888 (E_RNA) where: Base-Base interactions energy: -476.728 where: short stacking energy: -183.862 Base-Backbone interact. energy: -0.001 local terms energy: -146.531947 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.054 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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -609.325343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335510 (E_RNA) where: Base-Base interactions energy: -452.708 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.001 local terms energy: -157.626122 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -595.154339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561887 (E_RNA) where: Base-Base interactions energy: -451.108 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.575 local terms energy: -143.879207 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.937 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -611.763368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.144898 (E_RNA) where: Base-Base interactions energy: -461.125 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.576 local terms energy: -150.444218 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -48.596 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -595.724721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900963 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.001 local terms energy: -147.404218 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.952 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -507.767448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.767448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444242 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -149.881 Base-Backbone interact. energy: 0.240 local terms energy: -118.927512 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -644.041885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.041885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.424391 (E_RNA) where: Base-Base interactions energy: -475.706 where: short stacking energy: -183.076 Base-Backbone interact. energy: -0.001 local terms energy: -169.142185 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -639.979676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.979676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.285987 (E_RNA) where: Base-Base interactions energy: -472.363 where: short stacking energy: -183.262 Base-Backbone interact. energy: -0.835 local terms energy: -167.087633 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -50.140 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -629.762162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.762162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.926211 (E_RNA) where: Base-Base interactions energy: -472.887 where: short stacking energy: -177.906 Base-Backbone interact. energy: -0.123 local terms energy: -156.916452 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.677 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -615.132764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.132764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.406399 (E_RNA) where: Base-Base interactions energy: -466.997 where: short stacking energy: -178.344 Base-Backbone interact. energy: -0.214 local terms energy: -148.383198 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -621.322273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.322273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.746156 (E_RNA) where: Base-Base interactions energy: -465.020 where: short stacking energy: -178.724 Base-Backbone interact. energy: -0.212 local terms energy: -156.513724 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -47.897 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -618.627817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.627817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.334098 (E_RNA) where: Base-Base interactions energy: -462.461 where: short stacking energy: -178.244 Base-Backbone interact. energy: -0.218 local terms energy: -156.655259 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -609.547947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.547947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.988176 (E_RNA) where: Base-Base interactions energy: -464.152 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.392 local terms energy: -145.444034 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -599.165857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649403 (E_RNA) where: Base-Base interactions energy: -448.723 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.125 local terms energy: -150.801233 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -47.744 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -589.909835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467311 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.122 local terms energy: -150.096693 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -494.817054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.817054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.454349 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -124.391 Base-Backbone interact. energy: 0.609 local terms energy: -130.322711 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -645.838477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.838477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.034921 (E_RNA) where: Base-Base interactions energy: -477.069 where: short stacking energy: -179.004 Base-Backbone interact. energy: -0.008 local terms energy: -170.474080 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -636.137411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.137411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.351633 (E_RNA) where: Base-Base interactions energy: -478.133 where: short stacking energy: -181.765 Base-Backbone interact. energy: -0.004 local terms energy: -158.215358 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.046 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -647.956546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.956546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.353278 (E_RNA) where: Base-Base interactions energy: -477.153 where: short stacking energy: -185.333 Base-Backbone interact. energy: -0.157 local terms energy: -171.042515 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -628.209401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.209401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.511330 (E_RNA) where: Base-Base interactions energy: -461.376 where: short stacking energy: -175.338 Base-Backbone interact. energy: -0.157 local terms energy: -166.978648 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.585 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -619.155014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.155014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.300046 (E_RNA) where: Base-Base interactions energy: -462.082 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.613 local terms energy: -156.604534 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -609.358166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.358166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.677143 (E_RNA) where: Base-Base interactions energy: -455.522 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.003 local terms energy: -154.152312 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -615.367683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.367683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.558047 (E_RNA) where: Base-Base interactions energy: -461.459 where: short stacking energy: -178.390 Base-Backbone interact. energy: -0.394 local terms energy: -153.704475 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -601.823643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393369 (E_RNA) where: Base-Base interactions energy: -456.484 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.123 local terms energy: -145.786220 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.722 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -589.189223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856329 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.639 local terms energy: -144.750405 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -47.731 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -501.142742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.142742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.442081 (E_RNA) where: Base-Base interactions energy: -383.157 where: short stacking energy: -153.310 Base-Backbone interact. energy: 0.626 local terms energy: -123.910851 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -640.334806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.334806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.637353 (E_RNA) where: Base-Base interactions energy: -479.619 where: short stacking energy: -181.205 Base-Backbone interact. energy: -0.004 local terms energy: -161.014175 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -637.836782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.836782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.116449 (E_RNA) where: Base-Base interactions energy: -476.873 where: short stacking energy: -183.460 Base-Backbone interact. energy: -0.542 local terms energy: -161.599987 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -637.772875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.772875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.882736 (E_RNA) where: Base-Base interactions energy: -471.190 where: short stacking energy: -179.625 Base-Backbone interact. energy: -0.674 local terms energy: -166.018702 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -630.140712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.140712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.477935 (E_RNA) where: Base-Base interactions energy: -472.878 where: short stacking energy: -181.040 Base-Backbone interact. energy: -1.182 local terms energy: -156.418597 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -617.419678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.419678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.985204 (E_RNA) where: Base-Base interactions energy: -468.219 where: short stacking energy: -181.608 Base-Backbone interact. energy: -0.590 local terms energy: -149.730101 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -612.035783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.035783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.378222 (E_RNA) where: Base-Base interactions energy: -468.383 where: short stacking energy: -179.413 Base-Backbone interact. energy: -0.291 local terms energy: -143.704312 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -601.071859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534797 (E_RNA) where: Base-Base interactions energy: -457.775 where: short stacking energy: -176.921 Base-Backbone interact. energy: -0.575 local terms energy: -143.184594 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -592.975461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432414 (E_RNA) where: Base-Base interactions energy: -458.218 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.011 local terms energy: -135.203267 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -592.828277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122111 (E_RNA) where: Base-Base interactions energy: -447.108 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.419 local terms energy: -145.594282 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -47.507 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -452.721305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.721305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.245655 (E_RNA) where: Base-Base interactions energy: -349.623 where: short stacking energy: -130.644 Base-Backbone interact. energy: 0.254 local terms energy: -115.493552 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -644.026826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.026826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.204947 (E_RNA) where: Base-Base interactions energy: -480.482 where: short stacking energy: -186.687 Base-Backbone interact. energy: -0.279 local terms energy: -163.443520 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -646.572020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.572020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.613622 (E_RNA) where: Base-Base interactions energy: -476.755 where: short stacking energy: -182.915 Base-Backbone interact. energy: -0.156 local terms energy: -169.702239 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.562 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -632.652457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.652457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.894727 (E_RNA) where: Base-Base interactions energy: -466.997 where: short stacking energy: -178.733 Base-Backbone interact. energy: -0.594 local terms energy: -165.303594 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -621.904001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.904001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.008711 (E_RNA) where: Base-Base interactions energy: -463.364 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.002 local terms energy: -158.642827 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.874 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -619.492511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.798051 (E_RNA) where: Base-Base interactions energy: -453.201 where: short stacking energy: -175.738 Base-Backbone interact. energy: -0.238 local terms energy: -166.359052 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -51.313 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: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -614.480145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.480145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.820689 (E_RNA) where: Base-Base interactions energy: -469.375 where: short stacking energy: -178.080 Base-Backbone interact. energy: -0.168 local terms energy: -145.277711 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -603.728136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987455 (E_RNA) where: Base-Base interactions energy: -453.471 where: short stacking energy: -175.098 Base-Backbone interact. energy: -0.408 local terms energy: -150.108348 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -604.839639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.839639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996706 (E_RNA) where: Base-Base interactions energy: -456.959 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.042 local terms energy: -148.957959 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -585.721456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.721456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960988 (E_RNA) where: Base-Base interactions energy: -447.804 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.013 local terms energy: -138.143861 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -507.683103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.683103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211652 (E_RNA) where: Base-Base interactions energy: -387.564 where: short stacking energy: -143.670 Base-Backbone interact. energy: -0.080 local terms energy: -127.567441 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -649.794968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.794968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.876632 (E_RNA) where: Base-Base interactions energy: -483.861 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.122 local terms energy: -165.893932 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.769 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -638.531265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.531265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.856421 (E_RNA) where: Base-Base interactions energy: -470.865 where: short stacking energy: -185.370 Base-Backbone interact. energy: -0.001 local terms energy: -167.990105 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.924 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -637.426303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.426303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.491419 (E_RNA) where: Base-Base interactions energy: -476.469 where: short stacking energy: -180.444 Base-Backbone interact. energy: -0.042 local terms energy: -160.980638 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -621.619495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.619495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.826255 (E_RNA) where: Base-Base interactions energy: -465.567 where: short stacking energy: -177.421 Base-Backbone interact. energy: -0.042 local terms energy: -156.217400 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.553 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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -619.013806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.013806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.406329 (E_RNA) where: Base-Base interactions energy: -469.606 where: short stacking energy: -178.835 Base-Backbone interact. energy: -0.082 local terms energy: -149.718577 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -604.290558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512202 (E_RNA) where: Base-Base interactions energy: -458.523 where: short stacking energy: -175.165 Base-Backbone interact. energy: -0.003 local terms energy: -145.986111 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -605.452770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687180 (E_RNA) where: Base-Base interactions energy: -460.866 where: short stacking energy: -179.849 Base-Backbone interact. energy: -0.000 local terms energy: -145.265383 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -607.735713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.170986 (E_RNA) where: Base-Base interactions energy: -466.466 where: short stacking energy: -178.303 Base-Backbone interact. energy: -0.042 local terms energy: -141.662865 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -47.824 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -585.015443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.015443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.307952 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -167.993 Base-Backbone interact. energy: 0.200 local terms energy: -139.544822 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -47.564 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -501.766564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.766564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.220564 (E_RNA) where: Base-Base interactions energy: -378.367 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.652 local terms energy: -126.201491 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -652.004061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.004061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.132700 (E_RNA) where: Base-Base interactions energy: -479.197 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.000 local terms energy: -172.934794 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -647.359510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.359510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.473531 (E_RNA) where: Base-Base interactions energy: -478.029 where: short stacking energy: -180.843 Base-Backbone interact. energy: -0.001 local terms energy: -169.588042 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -628.133889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.133889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.369352 (E_RNA) where: Base-Base interactions energy: -469.204 where: short stacking energy: -180.330 Base-Backbone interact. energy: -0.002 local terms energy: -159.163247 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -619.674697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.674697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.805874 (E_RNA) where: Base-Base interactions energy: -470.874 where: short stacking energy: -178.570 Base-Backbone interact. energy: -0.001 local terms energy: -148.930860 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -619.670364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.670364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.755511 (E_RNA) where: Base-Base interactions energy: -464.985 where: short stacking energy: -176.451 Base-Backbone interact. energy: -0.511 local terms energy: -154.259553 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -609.176450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.176450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.327951 (E_RNA) where: Base-Base interactions energy: -451.339 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.158 local terms energy: -157.831152 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -597.751015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.094619 (E_RNA) where: Base-Base interactions energy: -459.660 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.042 local terms energy: -140.606312 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -594.391043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.391043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569885 (E_RNA) where: Base-Base interactions energy: -448.351 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.007 local terms energy: -146.212418 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -591.390161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475709 (E_RNA) where: Base-Base interactions energy: -463.252 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.003 local terms energy: -128.220759 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -481.970914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.970914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.763034 (E_RNA) where: Base-Base interactions energy: -355.435 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.127 local terms energy: -132.201097 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -640.491998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.491998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.747914 (E_RNA) where: Base-Base interactions energy: -476.444 where: short stacking energy: -179.758 Base-Backbone interact. energy: -0.019 local terms energy: -164.284838 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -48.558 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -648.324449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.324449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.428894 (E_RNA) where: Base-Base interactions energy: -480.578 where: short stacking energy: -183.332 Base-Backbone interact. energy: -0.157 local terms energy: -167.693268 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -619.387412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.387412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.427187 (E_RNA) where: Base-Base interactions energy: -471.098 where: short stacking energy: -180.325 Base-Backbone interact. energy: -0.868 local terms energy: -147.461696 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.647 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -623.142767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.142767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.281301 (E_RNA) where: Base-Base interactions energy: -468.967 where: short stacking energy: -180.575 Base-Backbone interact. energy: -0.609 local terms energy: -153.705389 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -47.312 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -608.052162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.434400 (E_RNA) where: Base-Base interactions energy: -456.775 where: short stacking energy: -179.533 Base-Backbone interact. energy: -0.008 local terms energy: -152.271033 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -618.972925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.972925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.529119 (E_RNA) where: Base-Base interactions energy: -463.755 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.184 local terms energy: -155.590332 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.303 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: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -608.493196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.493196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.006667 (E_RNA) where: Base-Base interactions energy: -457.983 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.042 local terms energy: -150.982275 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -588.706748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.706748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.054992 (E_RNA) where: Base-Base interactions energy: -445.932 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.638 local terms energy: -142.485359 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -605.882665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.882665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080974 (E_RNA) where: Base-Base interactions energy: -458.990 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.000 local terms energy: -147.091013 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -490.490517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.490517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.778129 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.005 local terms energy: -126.207153 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -39.804 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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -647.590519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.590519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.730134 (E_RNA) where: Base-Base interactions energy: -478.805 where: short stacking energy: -184.269 Base-Backbone interact. energy: -0.000 local terms energy: -168.924875 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -643.282971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.282971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.398326 (E_RNA) where: Base-Base interactions energy: -475.839 where: short stacking energy: -182.689 Base-Backbone interact. energy: -0.002 local terms energy: -167.557059 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -625.775689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.775689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.059168 (E_RNA) where: Base-Base interactions energy: -473.484 where: short stacking energy: -180.603 Base-Backbone interact. energy: -0.001 local terms energy: -152.573480 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.054 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -625.257011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.257011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.569712 (E_RNA) where: Base-Base interactions energy: -472.521 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.002 local terms energy: -153.047023 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.670 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -616.778692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.778692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.874508 (E_RNA) where: Base-Base interactions energy: -462.119 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.008 local terms energy: -155.493151 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -614.652077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.652077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.727273 (E_RNA) where: Base-Base interactions energy: -465.102 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.001 local terms energy: -149.673602 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -611.833493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.833493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.182058 (E_RNA) where: Base-Base interactions energy: -463.608 where: short stacking energy: -174.256 Base-Backbone interact. energy: -0.044 local terms energy: -148.530468 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -48.093 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -592.894644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.894644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678521 (E_RNA) where: Base-Base interactions energy: -446.083 where: short stacking energy: -170.402 Base-Backbone interact. energy: 0.463 local terms energy: -148.058409 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.894 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: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -578.591592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.846646 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -143.596884 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.033 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -486.573696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.573696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.236095 (E_RNA) where: Base-Base interactions energy: -366.009 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.039 local terms energy: -125.404968 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -646.441238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.441238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.622601 (E_RNA) where: Base-Base interactions energy: -481.783 where: short stacking energy: -184.339 Base-Backbone interact. energy: -0.041 local terms energy: -164.797919 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -647.866718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.866718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.970955 (E_RNA) where: Base-Base interactions energy: -485.939 where: short stacking energy: -184.722 Base-Backbone interact. energy: -0.241 local terms energy: -161.790792 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -632.655938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.655938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.709419 (E_RNA) where: Base-Base interactions energy: -473.763 where: short stacking energy: -180.579 Base-Backbone interact. energy: -0.280 local terms energy: -158.666478 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -631.562447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.562447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.715275 (E_RNA) where: Base-Base interactions energy: -466.899 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.696 local terms energy: -164.119700 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -52.564 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -619.207807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.207807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.330056 (E_RNA) where: Base-Base interactions energy: -463.965 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.002 local terms energy: -155.945105 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -611.172550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.172550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.378949 (E_RNA) where: Base-Base interactions energy: -466.001 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.001 local terms energy: -145.574846 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.206 (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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -594.413643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.413643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703292 (E_RNA) where: Base-Base interactions energy: -450.982 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.000 local terms energy: -143.721137 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -602.162097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.973608 (E_RNA) where: Base-Base interactions energy: -454.792 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.520 local terms energy: -147.661104 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -580.195743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875401 (E_RNA) where: Base-Base interactions energy: -445.774 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.173 local terms energy: -134.927945 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -44.561 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -549.885441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.885441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571780 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.054 local terms energy: -139.886496 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -42.284 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: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -646.717498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.717498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.067559 (E_RNA) where: Base-Base interactions energy: -483.558 where: short stacking energy: -185.713 Base-Backbone interact. energy: -0.001 local terms energy: -163.508652 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -637.816602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.816602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.968390 (E_RNA) where: Base-Base interactions energy: -478.393 where: short stacking energy: -180.133 Base-Backbone interact. energy: -0.041 local terms energy: -159.534463 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.836 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -649.018913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.018913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.268671 (E_RNA) where: Base-Base interactions energy: -485.670 where: short stacking energy: -187.182 Base-Backbone interact. energy: -0.003 local terms energy: -163.596189 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -626.986682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.986682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.511585 (E_RNA) where: Base-Base interactions energy: -464.535 where: short stacking energy: -182.141 Base-Backbone interact. energy: -0.000 local terms energy: -162.976379 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -611.844146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.844146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.019461 (E_RNA) where: Base-Base interactions energy: -458.855 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.693 local terms energy: -153.617588 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -603.130469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.130469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225214 (E_RNA) where: Base-Base interactions energy: -457.544 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.004 local terms energy: -145.677200 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -605.133211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.133211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.325723 (E_RNA) where: Base-Base interactions energy: -456.765 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.002 local terms energy: -148.559302 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.037 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -601.200203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523364 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -172.962 Base-Backbone interact. energy: 0.322 local terms energy: -153.247906 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -48.148 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -601.947620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.079667 (E_RNA) where: Base-Base interactions energy: -452.982 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.470 local terms energy: -148.627459 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -554.099308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.099308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.160377 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.227 local terms energy: -139.362360 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -41.457 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: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -639.071883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.071883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.185785 (E_RNA) where: Base-Base interactions energy: -478.775 where: short stacking energy: -180.120 Base-Backbone interact. energy: -0.001 local terms energy: -160.409980 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -48.772 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -653.474323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.474323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.659967 (E_RNA) where: Base-Base interactions energy: -480.742 where: short stacking energy: -183.160 Base-Backbone interact. energy: -0.000 local terms energy: -172.918013 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -51.508 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: 222 Temperature: 1.000000 Total energy: -630.707998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.707998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.193938 (E_RNA) where: Base-Base interactions energy: -465.450 where: short stacking energy: -179.185 Base-Backbone interact. energy: -0.004 local terms energy: -165.739428 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -628.580284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.580284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.636880 (E_RNA) where: Base-Base interactions energy: -474.518 where: short stacking energy: -181.563 Base-Backbone interact. energy: -0.000 local terms energy: -154.118046 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -604.210075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.210075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.446274 (E_RNA) where: Base-Base interactions energy: -454.063 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.001 local terms energy: -150.382066 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.949 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -604.200774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.645114 (E_RNA) where: Base-Base interactions energy: -459.544 where: short stacking energy: -178.018 Base-Backbone interact. energy: -0.575 local terms energy: -144.526044 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -598.315528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.315528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.444715 (E_RNA) where: Base-Base interactions energy: -452.569 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.196 local terms energy: -145.680312 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -595.926876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407335 (E_RNA) where: Base-Base interactions energy: -450.673 where: short stacking energy: -173.997 Base-Backbone interact. energy: 0.364 local terms energy: -146.098785 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -581.130261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.810729 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.009 local terms energy: -142.428286 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -578.414770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701356 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.002 local terms energy: -132.568839 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -46.634 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: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -635.667776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.667776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.023120 (E_RNA) where: Base-Base interactions energy: -474.456 where: short stacking energy: -177.508 Base-Backbone interact. energy: -0.244 local terms energy: -161.323519 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -637.663035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.663035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.158773 (E_RNA) where: Base-Base interactions energy: -470.675 where: short stacking energy: -180.328 Base-Backbone interact. energy: -0.580 local terms energy: -166.903923 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -634.749110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.749110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.990100 (E_RNA) where: Base-Base interactions energy: -463.431 where: short stacking energy: -178.325 Base-Backbone interact. energy: -0.042 local terms energy: -171.517786 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -618.699751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.699751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.165658 (E_RNA) where: Base-Base interactions energy: -467.182 where: short stacking energy: -181.370 Base-Backbone interact. energy: -0.001 local terms energy: -151.983132 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -616.404889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.404889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.639221 (E_RNA) where: Base-Base interactions energy: -462.739 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.001 local terms energy: -153.899292 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -46.748 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -613.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.752586 (E_RNA) where: Base-Base interactions energy: -468.187 where: short stacking energy: -179.108 Base-Backbone interact. energy: -0.059 local terms energy: -145.591697 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -601.315418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557214 (E_RNA) where: Base-Base interactions energy: -454.117 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.000 local terms energy: -147.440226 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -46.666 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -608.224984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.224984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.739601 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.001 local terms energy: -166.071986 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -582.163261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.163261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008537 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.007 local terms energy: -144.429515 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.804 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -587.170869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.170869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385595 (E_RNA) where: Base-Base interactions energy: -459.210 where: short stacking energy: -181.739 Base-Backbone interact. energy: -0.239 local terms energy: -127.936881 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -47.537 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -643.919697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.919697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.951832 (E_RNA) where: Base-Base interactions energy: -475.991 where: short stacking energy: -181.663 Base-Backbone interact. energy: -0.001 local terms energy: -167.960498 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -634.602978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.602978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.664933 (E_RNA) where: Base-Base interactions energy: -479.263 where: short stacking energy: -182.391 Base-Backbone interact. energy: -0.123 local terms energy: -155.278703 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -635.291776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.291776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.431779 (E_RNA) where: Base-Base interactions energy: -475.089 where: short stacking energy: -180.068 Base-Backbone interact. energy: -0.000 local terms energy: -160.343016 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -626.175394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.175394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.314617 (E_RNA) where: Base-Base interactions energy: -475.841 where: short stacking energy: -185.956 Base-Backbone interact. energy: -0.002 local terms energy: -150.472582 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -48.145 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -612.187478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.187478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.653599 (E_RNA) where: Base-Base interactions energy: -460.698 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.005 local terms energy: -151.951392 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -613.401437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.401437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.501758 (E_RNA) where: Base-Base interactions energy: -464.341 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.001 local terms energy: -149.159738 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -600.906650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.375209 (E_RNA) where: Base-Base interactions energy: -448.622 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.042 local terms energy: -152.711537 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -51.083 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -590.111262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.111262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315404 (E_RNA) where: Base-Base interactions energy: -453.937 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.126 local terms energy: -136.252362 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -598.989372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410041 (E_RNA) where: Base-Base interactions energy: -446.099 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.199 local terms energy: -153.112065 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.216 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -571.274160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449648 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.161 local terms energy: -129.277450 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -48.289 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: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -638.387033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.387033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.412162 (E_RNA) where: Base-Base interactions energy: -473.544 where: short stacking energy: -177.622 Base-Backbone interact. energy: -0.001 local terms energy: -164.867836 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -642.379445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.379445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.504923 (E_RNA) where: Base-Base interactions energy: -484.491 where: short stacking energy: -186.086 Base-Backbone interact. energy: -0.000 local terms energy: -158.013460 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.664 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: 225 Temperature: 1.000000 Total energy: -647.061122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.061122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.278843 (E_RNA) where: Base-Base interactions energy: -477.585 where: short stacking energy: -180.914 Base-Backbone interact. energy: -0.291 local terms energy: -169.403008 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -625.250361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.250361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.392254 (E_RNA) where: Base-Base interactions energy: -469.972 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.163 local terms energy: -155.257100 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -601.760708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.760708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.835298 (E_RNA) where: Base-Base interactions energy: -449.784 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.294 local terms energy: -151.757453 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -618.094056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.094056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.779240 (E_RNA) where: Base-Base interactions energy: -452.656 where: short stacking energy: -176.978 Base-Backbone interact. energy: -0.000 local terms energy: -166.123227 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -50.748 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -608.719075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.414246 (E_RNA) where: Base-Base interactions energy: -454.570 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.042 local terms energy: -154.802250 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.267 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -603.812563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.812563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336352 (E_RNA) where: Base-Base interactions energy: -458.632 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.002 local terms energy: -145.701422 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -600.226691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.511392 (E_RNA) where: Base-Base interactions energy: -461.997 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.123 local terms energy: -138.391610 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.473 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -577.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044365 (E_RNA) where: Base-Base interactions energy: -448.985 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.274 local terms energy: -133.418439 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -650.385417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.385417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.512716 (E_RNA) where: Base-Base interactions energy: -482.195 where: short stacking energy: -184.480 Base-Backbone interact. energy: -0.000 local terms energy: -168.317194 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -637.217164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.217164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.411119 (E_RNA) where: Base-Base interactions energy: -470.904 where: short stacking energy: -177.537 Base-Backbone interact. energy: -0.394 local terms energy: -166.113269 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.390 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -628.086019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.086019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.086019 (E_RNA) where: Base-Base interactions energy: -474.533 where: short stacking energy: -182.778 Base-Backbone interact. energy: -0.249 local terms energy: -153.303550 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -620.587161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.587161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.029531 (E_RNA) where: Base-Base interactions energy: -473.669 where: short stacking energy: -178.606 Base-Backbone interact. energy: -0.000 local terms energy: -147.360148 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -626.731562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.731562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.828215 (E_RNA) where: Base-Base interactions energy: -466.923 where: short stacking energy: -178.710 Base-Backbone interact. energy: -0.000 local terms energy: -159.904654 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.421 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -609.231537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.231537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.835847 (E_RNA) where: Base-Base interactions energy: -460.502 where: short stacking energy: -182.527 Base-Backbone interact. energy: -0.014 local terms energy: -149.319206 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -606.594447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.594447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.760380 (E_RNA) where: Base-Base interactions energy: -454.371 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.157 local terms energy: -152.232219 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -594.109376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680786 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.042 local terms energy: -148.229502 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.010 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -592.775425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.775425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032142 (E_RNA) where: Base-Base interactions energy: -448.458 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.596 local terms energy: -144.376720 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -595.148571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.148571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.364637 (E_RNA) where: Base-Base interactions energy: -446.269 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.000 local terms energy: -149.425837 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -649.683196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.683196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.899905 (E_RNA) where: Base-Base interactions energy: -486.612 where: short stacking energy: -186.478 Base-Backbone interact. energy: -0.043 local terms energy: -163.244982 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -638.810848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.810848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.485260 (E_RNA) where: Base-Base interactions energy: -468.137 where: short stacking energy: -182.370 Base-Backbone interact. energy: -0.580 local terms energy: -170.768649 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -630.386760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.386760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.538187 (E_RNA) where: Base-Base interactions energy: -471.051 where: short stacking energy: -184.301 Base-Backbone interact. energy: -0.123 local terms energy: -159.363712 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -47.801 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -631.342798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.342798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.524142 (E_RNA) where: Base-Base interactions energy: -468.362 where: short stacking energy: -179.771 Base-Backbone interact. energy: -0.289 local terms energy: -162.873348 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -622.283486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.283486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.563687 (E_RNA) where: Base-Base interactions energy: -463.838 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.004 local terms energy: -158.721246 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.200 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: 227 Temperature: 1.150000 Total energy: -609.297161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.297161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382697 (E_RNA) where: Base-Base interactions energy: -466.589 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.124 local terms energy: -142.670245 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -600.010031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385688 (E_RNA) where: Base-Base interactions energy: -453.113 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.214 local terms energy: -147.058353 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.703 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -584.658761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.658761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499164 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.599 local terms energy: -143.114083 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.887 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -593.692974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844821 (E_RNA) where: Base-Base interactions energy: -445.971 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.002 local terms energy: -147.871300 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -48.549 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -577.548600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831756 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.305 local terms energy: -144.023709 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -648.149523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.149523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.668872 (E_RNA) where: Base-Base interactions energy: -483.165 where: short stacking energy: -184.689 Base-Backbone interact. energy: -0.000 local terms energy: -165.503818 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -630.987646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.987646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.325076 (E_RNA) where: Base-Base interactions energy: -475.575 where: short stacking energy: -185.468 Base-Backbone interact. energy: -0.400 local terms energy: -155.349691 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -628.920620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.920620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.123443 (E_RNA) where: Base-Base interactions energy: -480.215 where: short stacking energy: -182.934 Base-Backbone interact. energy: -0.041 local terms energy: -148.867502 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -627.701701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.701701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.850312 (E_RNA) where: Base-Base interactions energy: -467.996 where: short stacking energy: -181.309 Base-Backbone interact. energy: -0.001 local terms energy: -159.853265 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -614.849951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.849951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.020879 (E_RNA) where: Base-Base interactions energy: -454.658 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.001 local terms energy: -160.362004 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -610.071606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.071606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255421 (E_RNA) where: Base-Base interactions energy: -459.217 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.082 local terms energy: -150.956232 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -596.843285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.843285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647317 (E_RNA) where: Base-Base interactions energy: -455.301 where: short stacking energy: -178.240 Base-Backbone interact. energy: -0.013 local terms energy: -142.333178 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -599.119921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.336223 (E_RNA) where: Base-Base interactions energy: -455.312 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.001 local terms energy: -144.023158 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -587.677310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695023 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.002 local terms energy: -144.011849 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -50.985 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -586.316892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.316892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068811 (E_RNA) where: Base-Base interactions energy: -451.991 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.125 local terms energy: -135.848855 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -644.067602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.067602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.187092 (E_RNA) where: Base-Base interactions energy: -480.634 where: short stacking energy: -185.983 Base-Backbone interact. energy: -0.001 local terms energy: -163.552320 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.915 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -639.207640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.207640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.501527 (E_RNA) where: Base-Base interactions energy: -473.032 where: short stacking energy: -181.724 Base-Backbone interact. energy: -0.533 local terms energy: -165.936277 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.284 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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -635.882896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.882896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.959300 (E_RNA) where: Base-Base interactions energy: -472.607 where: short stacking energy: -180.954 Base-Backbone interact. energy: -0.045 local terms energy: -163.307151 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -616.608606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.608606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.908027 (E_RNA) where: Base-Base interactions energy: -468.072 where: short stacking energy: -178.833 Base-Backbone interact. energy: -0.211 local terms energy: -148.624752 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -620.856006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.856006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.364218 (E_RNA) where: Base-Base interactions energy: -463.745 where: short stacking energy: -176.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.618713 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -597.247346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.247346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.441712 (E_RNA) where: Base-Base interactions energy: -455.469 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.004 local terms energy: -141.968366 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -604.391419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.391419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.972970 (E_RNA) where: Base-Base interactions energy: -451.095 where: short stacking energy: -176.675 Base-Backbone interact. energy: -0.007 local terms energy: -153.871258 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -584.837564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571065 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.002 local terms energy: -144.428781 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -47.507 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -593.301074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.301074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833289 (E_RNA) where: Base-Base interactions energy: -455.740 where: short stacking energy: -177.138 Base-Backbone interact. energy: -0.412 local terms energy: -137.680949 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -588.111691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.470029 (E_RNA) where: Base-Base interactions energy: -445.361 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.002 local terms energy: -143.623159 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -641.371742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.371742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.614471 (E_RNA) where: Base-Base interactions energy: -482.059 where: short stacking energy: -186.364 Base-Backbone interact. energy: -0.174 local terms energy: -159.381206 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -50.608 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -640.275996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.275996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.801863 (E_RNA) where: Base-Base interactions energy: -480.297 where: short stacking energy: -185.254 Base-Backbone interact. energy: -0.001 local terms energy: -160.503890 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.307 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: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -626.201733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.201733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.265909 (E_RNA) where: Base-Base interactions energy: -467.949 where: short stacking energy: -177.817 Base-Backbone interact. energy: -0.001 local terms energy: -158.316608 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -630.522195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.522195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.922904 (E_RNA) where: Base-Base interactions energy: -471.155 where: short stacking energy: -182.630 Base-Backbone interact. energy: -0.007 local terms energy: -159.760820 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -609.304637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.304637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.895190 (E_RNA) where: Base-Base interactions energy: -458.500 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.003 local terms energy: -151.392129 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.329 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -622.479357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.479357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.792940 (E_RNA) where: Base-Base interactions energy: -471.793 where: short stacking energy: -179.002 Base-Backbone interact. energy: -0.290 local terms energy: -150.709644 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -600.909073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.147621 (E_RNA) where: Base-Base interactions energy: -455.141 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.280 local terms energy: -145.726244 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -47.180 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -580.221218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.694389 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.594 local terms energy: -148.264632 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -589.459458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819801 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.001 local terms energy: -147.280977 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -581.133048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344264 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.002 local terms energy: -137.166299 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -48.416 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -646.531053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.531053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.686859 (E_RNA) where: Base-Base interactions energy: -477.812 where: short stacking energy: -189.789 Base-Backbone interact. energy: -0.583 local terms energy: -168.291718 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -637.518187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.518187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.730344 (E_RNA) where: Base-Base interactions energy: -484.618 where: short stacking energy: -184.042 Base-Backbone interact. energy: -0.001 local terms energy: -153.111938 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.006 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -634.861384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.861384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.928061 (E_RNA) where: Base-Base interactions energy: -470.043 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.122 local terms energy: -164.763338 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -622.614950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.614950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.927097 (E_RNA) where: Base-Base interactions energy: -463.478 where: short stacking energy: -178.854 Base-Backbone interact. energy: -0.001 local terms energy: -159.448346 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.976 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -605.050657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297243 (E_RNA) where: Base-Base interactions energy: -459.159 where: short stacking energy: -175.573 Base-Backbone interact. energy: 0.690 local terms energy: -147.940302 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -618.858823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.858823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.950407 (E_RNA) where: Base-Base interactions energy: -471.216 where: short stacking energy: -180.162 Base-Backbone interact. energy: -0.000 local terms energy: -147.734361 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -45.853 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: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -593.347300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.347300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.932887 (E_RNA) where: Base-Base interactions energy: -449.482 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.866 local terms energy: -143.584551 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -595.171277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948475 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.000 local terms energy: -150.057111 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -573.507072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.507072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805264 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.124 local terms energy: -136.847752 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -570.002092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.291490 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.044 local terms energy: -126.437205 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -44.268 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -643.017182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.017182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.230718 (E_RNA) where: Base-Base interactions energy: -470.614 where: short stacking energy: -177.710 Base-Backbone interact. energy: 0.587 local terms energy: -173.203267 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -643.152045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.152045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.226573 (E_RNA) where: Base-Base interactions energy: -480.483 where: short stacking energy: -181.643 Base-Backbone interact. energy: -0.239 local terms energy: -162.505012 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.864 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -627.954881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.954881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.565522 (E_RNA) where: Base-Base interactions energy: -467.401 where: short stacking energy: -181.221 Base-Backbone interact. energy: -0.904 local terms energy: -160.260904 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -49.794 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -620.400796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.400796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.638887 (E_RNA) where: Base-Base interactions energy: -471.926 where: short stacking energy: -185.021 Base-Backbone interact. energy: -0.003 local terms energy: -148.710187 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.800 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -621.945457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.945457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.142981 (E_RNA) where: Base-Base interactions energy: -468.778 where: short stacking energy: -181.959 Base-Backbone interact. energy: -0.002 local terms energy: -153.363330 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.271 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -600.039934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365799 (E_RNA) where: Base-Base interactions energy: -448.497 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.067 local terms energy: -152.473163 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -592.514937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881235 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.006 local terms energy: -149.675869 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -598.480308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678240 (E_RNA) where: Base-Base interactions energy: -455.262 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.047 local terms energy: -143.369964 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -583.109731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.109731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899170 (E_RNA) where: Base-Base interactions energy: -449.663 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.041 local terms energy: -134.194723 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -569.362556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.610746 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.062 local terms energy: -135.411237 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -45.598 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -637.714579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.714579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.896968 (E_RNA) where: Base-Base interactions energy: -471.088 where: short stacking energy: -176.870 Base-Backbone interact. energy: -0.241 local terms energy: -166.568301 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -637.227555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.227555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.532265 (E_RNA) where: Base-Base interactions energy: -478.229 where: short stacking energy: -182.137 Base-Backbone interact. energy: -0.001 local terms energy: -162.410938 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -627.305215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.305215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.493913 (E_RNA) where: Base-Base interactions energy: -472.711 where: short stacking energy: -183.301 Base-Backbone interact. energy: -0.005 local terms energy: -154.778310 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -623.731019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.731019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.263950 (E_RNA) where: Base-Base interactions energy: -467.427 where: short stacking energy: -179.632 Base-Backbone interact. energy: -0.003 local terms energy: -156.834371 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -48.319 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -615.422881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.422881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.504228 (E_RNA) where: Base-Base interactions energy: -452.473 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.337 local terms energy: -163.693997 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -620.949631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.949631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.093334 (E_RNA) where: Base-Base interactions energy: -467.023 where: short stacking energy: -178.577 Base-Backbone interact. energy: -0.001 local terms energy: -154.069312 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -594.468750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038122 (E_RNA) where: Base-Base interactions energy: -449.284 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.031 local terms energy: -146.722005 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -583.670634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.670634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975375 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.002 local terms energy: -144.770808 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -594.325275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.729087 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.157 local terms energy: -149.760776 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.490 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -562.685980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.685980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155431 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -164.987 Base-Backbone interact. energy: 0.537 local terms energy: -127.623247 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -44.382 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: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -642.750934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.750934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.945107 (E_RNA) where: Base-Base interactions energy: -480.863 where: short stacking energy: -187.416 Base-Backbone interact. energy: -0.123 local terms energy: -162.338471 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -639.105933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.105933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.316916 (E_RNA) where: Base-Base interactions energy: -475.599 where: short stacking energy: -181.940 Base-Backbone interact. energy: -0.000 local terms energy: -163.717954 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -51.005 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -625.539372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.539372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.821208 (E_RNA) where: Base-Base interactions energy: -478.010 where: short stacking energy: -183.522 Base-Backbone interact. energy: -0.177 local terms energy: -147.634549 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.863 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -626.463148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.463148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.700509 (E_RNA) where: Base-Base interactions energy: -469.625 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.075131 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -607.983019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.311488 (E_RNA) where: Base-Base interactions energy: -458.284 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.588 local terms energy: -149.439676 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -47.210 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -611.934063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.934063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.214318 (E_RNA) where: Base-Base interactions energy: -453.555 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.001 local terms energy: -158.658520 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -49.065 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: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -595.319324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.760978 (E_RNA) where: Base-Base interactions energy: -449.835 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.001 local terms energy: -145.924764 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -46.238 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -594.340675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.487935 (E_RNA) where: Base-Base interactions energy: -457.121 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.006 local terms energy: -137.393483 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -568.697325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.701687 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.001 local terms energy: -141.317212 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -573.577912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075151 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.126 local terms energy: -131.591449 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -48.097 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -641.396022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.396022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.447655 (E_RNA) where: Base-Base interactions energy: -478.123 where: short stacking energy: -181.867 Base-Backbone interact. energy: -0.000 local terms energy: -164.396870 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -639.753528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.753528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.844565 (E_RNA) where: Base-Base interactions energy: -481.070 where: short stacking energy: -181.141 Base-Backbone interact. energy: -0.570 local terms energy: -158.204507 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -50.753 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: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -631.951693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.951693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.046126 (E_RNA) where: Base-Base interactions energy: -471.943 where: short stacking energy: -178.988 Base-Backbone interact. energy: -0.001 local terms energy: -160.101378 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.940 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: 235 Temperature: 1.050000 Total energy: -627.071851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.071851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.316607 (E_RNA) where: Base-Base interactions energy: -469.762 where: short stacking energy: -179.191 Base-Backbone interact. energy: -0.041 local terms energy: -157.512852 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.796 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -614.471728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.471728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711709 (E_RNA) where: Base-Base interactions energy: -461.588 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.165 local terms energy: -155.206656 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -626.516218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.516218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.633510 (E_RNA) where: Base-Base interactions energy: -473.409 where: short stacking energy: -182.085 Base-Backbone interact. energy: -0.000 local terms energy: -153.224118 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.926 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -598.794547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.794547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.041039 (E_RNA) where: Base-Base interactions energy: -447.383 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.001 local terms energy: -151.656868 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -46.533 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -591.740339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.740339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073929 (E_RNA) where: Base-Base interactions energy: -453.603 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.042 local terms energy: -138.988160 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -555.570990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.570990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175439 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.186 local terms energy: -126.418648 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -589.368827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517996 (E_RNA) where: Base-Base interactions energy: -450.043 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.033 local terms energy: -139.442501 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -46.149 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: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -645.030808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.030808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.115801 (E_RNA) where: Base-Base interactions energy: -481.390 where: short stacking energy: -181.206 Base-Backbone interact. energy: -0.043 local terms energy: -163.683130 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.245 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -636.029346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.029346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.274050 (E_RNA) where: Base-Base interactions energy: -476.603 where: short stacking energy: -180.426 Base-Backbone interact. energy: -0.001 local terms energy: -159.670222 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -635.349629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.349629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.810294 (E_RNA) where: Base-Base interactions energy: -481.950 where: short stacking energy: -186.674 Base-Backbone interact. energy: -0.000 local terms energy: -153.860224 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -622.048160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.048160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.193471 (E_RNA) where: Base-Base interactions energy: -468.359 where: short stacking energy: -180.081 Base-Backbone interact. energy: -0.001 local terms energy: -153.833443 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.564 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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -625.707236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.707236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.881476 (E_RNA) where: Base-Base interactions energy: -473.202 where: short stacking energy: -178.411 Base-Backbone interact. energy: -0.001 local terms energy: -152.678668 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -604.144547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.144547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802070 (E_RNA) where: Base-Base interactions energy: -464.891 where: short stacking energy: -179.815 Base-Backbone interact. energy: -0.240 local terms energy: -139.671046 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -602.204338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.263871 (E_RNA) where: Base-Base interactions energy: -447.299 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.005 local terms energy: -155.191651 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -585.870425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508760 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.217 local terms energy: -146.160953 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -584.160413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705126 (E_RNA) where: Base-Base interactions energy: -453.566 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.596 local terms energy: -130.543181 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -549.324759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.324759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.576266 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -145.947 Base-Backbone interact. energy: 0.654 local terms energy: -133.546212 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -36.994 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -642.516674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.516674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.892549 (E_RNA) where: Base-Base interactions energy: -475.229 where: short stacking energy: -181.439 Base-Backbone interact. energy: -0.003 local terms energy: -167.661040 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -643.907665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.907665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.006004 (E_RNA) where: Base-Base interactions energy: -480.615 where: short stacking energy: -184.520 Base-Backbone interact. energy: -0.001 local terms energy: -163.390940 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.955 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: 237 Temperature: 1.000000 Total energy: -635.705657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.705657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.952698 (E_RNA) where: Base-Base interactions energy: -482.719 where: short stacking energy: -186.602 Base-Backbone interact. energy: -0.280 local terms energy: -152.954278 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -631.083524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.083524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.215032 (E_RNA) where: Base-Base interactions energy: -477.188 where: short stacking energy: -184.494 Base-Backbone interact. energy: -0.156 local terms energy: -153.870751 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -635.704113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.704113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.817759 (E_RNA) where: Base-Base interactions energy: -478.673 where: short stacking energy: -183.002 Base-Backbone interact. energy: -0.241 local terms energy: -156.903267 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -600.893160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095968 (E_RNA) where: Base-Base interactions energy: -457.093 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.157 local terms energy: -143.846223 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -616.049802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.049802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.244977 (E_RNA) where: Base-Base interactions energy: -458.721 where: short stacking energy: -177.680 Base-Backbone interact. energy: -0.240 local terms energy: -157.283522 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.241 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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -587.683943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.169477 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.003 local terms energy: -141.462185 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -589.971484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.668101 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.315 local terms energy: -148.603647 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -539.361308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.846318 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.026 local terms energy: -128.007213 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -39.186 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -638.677881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.677881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.947302 (E_RNA) where: Base-Base interactions energy: -477.916 where: short stacking energy: -179.599 Base-Backbone interact. energy: -0.001 local terms energy: -161.030140 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -632.037119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.037119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.224188 (E_RNA) where: Base-Base interactions energy: -471.230 where: short stacking energy: -181.348 Base-Backbone interact. energy: -0.000 local terms energy: -160.993787 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -631.983677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.983677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.085208 (E_RNA) where: Base-Base interactions energy: -471.479 where: short stacking energy: -177.773 Base-Backbone interact. energy: -0.001 local terms energy: -160.605430 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -626.470040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.470040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.631309 (E_RNA) where: Base-Base interactions energy: -473.626 where: short stacking energy: -178.203 Base-Backbone interact. energy: -0.002 local terms energy: -153.003663 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -603.050327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.050327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.241057 (E_RNA) where: Base-Base interactions energy: -454.496 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.047 local terms energy: -148.698879 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.071 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -613.544007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.544007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.982894 (E_RNA) where: Base-Base interactions energy: -447.694 where: short stacking energy: -176.495 Base-Backbone interact. energy: -0.620 local terms energy: -165.668408 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -597.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196123 (E_RNA) where: Base-Base interactions energy: -445.304 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.009 local terms energy: -151.883539 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -591.169212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455419 (E_RNA) where: Base-Base interactions energy: -455.459 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.334 local terms energy: -136.790381 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -592.452523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937723 (E_RNA) where: Base-Base interactions energy: -455.186 where: short stacking energy: -176.172 Base-Backbone interact. energy: -0.041 local terms energy: -140.035534 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -557.565835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140586 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.174 local terms energy: -146.302762 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -39.819 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -634.051787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.051787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.765463 (E_RNA) where: Base-Base interactions energy: -473.443 where: short stacking energy: -180.297 Base-Backbone interact. energy: -0.124 local terms energy: -161.198672 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.679 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -644.159369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.159369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.357962 (E_RNA) where: Base-Base interactions energy: -480.367 where: short stacking energy: -183.576 Base-Backbone interact. energy: -0.401 local terms energy: -163.589937 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.891 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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -635.636810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.636810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.815483 (E_RNA) where: Base-Base interactions energy: -479.325 where: short stacking energy: -180.850 Base-Backbone interact. energy: -0.000 local terms energy: -156.489779 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -610.985147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.280956 (E_RNA) where: Base-Base interactions energy: -467.347 where: short stacking energy: -175.375 Base-Backbone interact. energy: -0.008 local terms energy: -143.925809 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -47.967 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: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -616.516723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.516723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856565 (E_RNA) where: Base-Base interactions energy: -458.530 where: short stacking energy: -177.305 Base-Backbone interact. energy: -0.165 local terms energy: -158.161993 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -613.111708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.111708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.981680 (E_RNA) where: Base-Base interactions energy: -452.696 where: short stacking energy: -170.378 Base-Backbone interact. energy: 0.340 local terms energy: -161.625843 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -614.241933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.241933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.672368 (E_RNA) where: Base-Base interactions energy: -460.098 where: short stacking energy: -180.139 Base-Backbone interact. energy: -0.123 local terms energy: -154.451894 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -590.205016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531282 (E_RNA) where: Base-Base interactions energy: -444.429 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.008 local terms energy: -146.094311 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -48.346 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -599.678360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.678360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989030 (E_RNA) where: Base-Base interactions energy: -456.417 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.002 local terms energy: -143.570111 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -46.186 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -548.731386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.731386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.476217 (E_RNA) where: Base-Base interactions energy: -421.980 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.350 local terms energy: -127.146554 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -40.586 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: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -655.462587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.462587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.518353 (E_RNA) where: Base-Base interactions energy: -484.480 where: short stacking energy: -182.460 Base-Backbone interact. energy: -0.001 local terms energy: -171.037054 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -49.615 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -638.637097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.637097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.839481 (E_RNA) where: Base-Base interactions energy: -473.211 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.008 local terms energy: -165.620542 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -646.806441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.806441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.910540 (E_RNA) where: Base-Base interactions energy: -485.544 where: short stacking energy: -188.659 Base-Backbone interact. energy: -0.435 local terms energy: -160.931125 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -616.449778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.449778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.772075 (E_RNA) where: Base-Base interactions energy: -467.923 where: short stacking energy: -178.187 Base-Backbone interact. energy: -0.125 local terms energy: -148.724081 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -48.162 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -607.650076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.650076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.757096 (E_RNA) where: Base-Base interactions energy: -462.230 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.322 local terms energy: -145.204352 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -600.591159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038006 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.298 local terms energy: -160.572829 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.675 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -606.401124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.401124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685815 (E_RNA) where: Base-Base interactions energy: -448.217 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.252 local terms energy: -158.216896 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -48.294 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: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -586.522813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.522813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972174 (E_RNA) where: Base-Base interactions energy: -449.646 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.575 local terms energy: -136.750409 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -583.383841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.383841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.830892 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.241 local terms energy: -147.610034 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -540.492467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.492467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.943391 (E_RNA) where: Base-Base interactions energy: -413.223 where: short stacking energy: -151.428 Base-Backbone interact. energy: 0.311 local terms energy: -128.031707 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -37.950 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: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -650.749245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.749245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.814389 (E_RNA) where: Base-Base interactions energy: -489.535 where: short stacking energy: -184.999 Base-Backbone interact. energy: -0.016 local terms energy: -161.263185 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -642.264298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.264298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.291080 (E_RNA) where: Base-Base interactions energy: -475.927 where: short stacking energy: -180.085 Base-Backbone interact. energy: -0.001 local terms energy: -166.362953 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -637.545426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.545426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.890796 (E_RNA) where: Base-Base interactions energy: -478.295 where: short stacking energy: -188.595 Base-Backbone interact. energy: -0.156 local terms energy: -159.439950 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -629.866905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.866905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.030092 (E_RNA) where: Base-Base interactions energy: -476.231 where: short stacking energy: -177.752 Base-Backbone interact. energy: -0.215 local terms energy: -153.584570 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -609.232733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.232733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.752448 (E_RNA) where: Base-Base interactions energy: -451.863 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.083 local terms energy: -157.806505 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -601.051457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369467 (E_RNA) where: Base-Base interactions energy: -462.653 where: short stacking energy: -177.898 Base-Backbone interact. energy: -0.195 local terms energy: -138.521842 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -47.802 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -604.570976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.570976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695418 (E_RNA) where: Base-Base interactions energy: -459.806 where: short stacking energy: -177.541 Base-Backbone interact. energy: -0.809 local terms energy: -144.081145 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -47.507 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -587.714204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.002495 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.009 local terms energy: -148.031565 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -46.638 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -600.973741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.973741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.383455 (E_RNA) where: Base-Base interactions energy: -455.733 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.001 local terms energy: -145.649525 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -528.151108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.151108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164109 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -147.060 Base-Backbone interact. energy: 0.945 local terms energy: -137.309467 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 2.013 (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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -644.595971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.595971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.731406 (E_RNA) where: Base-Base interactions energy: -478.765 where: short stacking energy: -183.557 Base-Backbone interact. energy: -0.000 local terms energy: -165.965705 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -640.159947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.159947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.347353 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -184.522 Base-Backbone interact. energy: -0.280 local terms energy: -159.350051 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -633.577892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.577892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.723041 (E_RNA) where: Base-Base interactions energy: -483.265 where: short stacking energy: -184.079 Base-Backbone interact. energy: -0.001 local terms energy: -150.456493 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -621.076998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.076998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.324738 (E_RNA) where: Base-Base interactions energy: -464.758 where: short stacking energy: -177.494 Base-Backbone interact. energy: -0.005 local terms energy: -156.562388 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -48.706 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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -612.185439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.185439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.525214 (E_RNA) where: Base-Base interactions energy: -460.002 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.004 local terms energy: -152.519533 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -605.051337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.370239 (E_RNA) where: Base-Base interactions energy: -460.992 where: short stacking energy: -175.439 Base-Backbone interact. energy: -0.004 local terms energy: -144.374115 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -589.271789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.271789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.054965 (E_RNA) where: Base-Base interactions energy: -446.677 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.041 local terms energy: -144.027986 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -605.989618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424430 (E_RNA) where: Base-Base interactions energy: -463.632 where: short stacking energy: -178.813 Base-Backbone interact. energy: -0.044 local terms energy: -142.748284 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.437 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -592.732988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.706051 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.019 local terms energy: -152.019288 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -528.561883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.586377 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -152.823 Base-Backbone interact. energy: -1.392 local terms energy: -127.228750 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -648.810972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.810972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.948398 (E_RNA) where: Base-Base interactions energy: -483.725 where: short stacking energy: -184.401 Base-Backbone interact. energy: -0.001 local terms energy: -165.222939 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.624 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -631.931641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.931641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.074392 (E_RNA) where: Base-Base interactions energy: -473.388 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.000 local terms energy: -158.685925 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -635.131044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.131044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.287337 (E_RNA) where: Base-Base interactions energy: -472.586 where: short stacking energy: -177.768 Base-Backbone interact. energy: -0.003 local terms energy: -162.699139 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -628.572159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.572159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.718029 (E_RNA) where: Base-Base interactions energy: -476.018 where: short stacking energy: -181.826 Base-Backbone interact. energy: -0.002 local terms energy: -152.697850 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -615.872693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.872693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.059677 (E_RNA) where: Base-Base interactions energy: -455.651 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.163 local terms energy: -162.734734 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -602.411841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.603906 (E_RNA) where: Base-Base interactions energy: -463.707 where: short stacking energy: -176.212 Base-Backbone interact. energy: -0.012 local terms energy: -138.885321 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -600.175586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612452 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.006 local terms energy: -161.423041 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -48.540 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -599.239472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508138 (E_RNA) where: Base-Base interactions energy: -454.760 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.239 local terms energy: -144.508585 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.076 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -591.830478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923697 (E_RNA) where: Base-Base interactions energy: -452.655 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.210 local terms energy: -139.058378 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -48.670 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -542.594211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824731 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.061 local terms energy: -135.900256 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -645.206959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.206959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.544364 (E_RNA) where: Base-Base interactions energy: -478.896 where: short stacking energy: -184.529 Base-Backbone interact. energy: -0.278 local terms energy: -166.370583 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -641.205464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.205464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.274821 (E_RNA) where: Base-Base interactions energy: -473.432 where: short stacking energy: -181.495 Base-Backbone interact. energy: -0.042 local terms energy: -167.800818 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.519 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -635.463070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.463070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.748106 (E_RNA) where: Base-Base interactions energy: -471.834 where: short stacking energy: -182.937 Base-Backbone interact. energy: -0.411 local terms energy: -163.503701 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -622.763138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.763138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.861958 (E_RNA) where: Base-Base interactions energy: -471.847 where: short stacking energy: -182.869 Base-Backbone interact. energy: -0.001 local terms energy: -151.013469 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.913 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: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -614.403879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.403879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.567957 (E_RNA) where: Base-Base interactions energy: -458.395 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.249 local terms energy: -155.924169 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -609.343236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.343236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606740 (E_RNA) where: Base-Base interactions energy: -450.161 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.001 local terms energy: -160.330751 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -600.753774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.546048 (E_RNA) where: Base-Base interactions energy: -455.807 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.001 local terms energy: -145.738006 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -594.420333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658874 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.001 local terms energy: -151.581717 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.253 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -523.767359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.767359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.135361 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -139.033 Base-Backbone interact. energy: -0.352 local terms energy: -124.379525 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -583.630898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965601 (E_RNA) where: Base-Base interactions energy: -450.487 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.281 local terms energy: -133.198249 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -45.459 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: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -648.020206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.020206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.127393 (E_RNA) where: Base-Base interactions energy: -486.895 where: short stacking energy: -186.356 Base-Backbone interact. energy: -0.001 local terms energy: -161.231661 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -48.713 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -640.041753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.041753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.217527 (E_RNA) where: Base-Base interactions energy: -480.255 where: short stacking energy: -188.810 Base-Backbone interact. energy: -0.401 local terms energy: -159.561265 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -628.007475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.007475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.181878 (E_RNA) where: Base-Base interactions energy: -466.133 where: short stacking energy: -177.550 Base-Backbone interact. energy: -0.314 local terms energy: -161.734574 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -616.031297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.031297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.309459 (E_RNA) where: Base-Base interactions energy: -462.029 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.044 local terms energy: -154.236918 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -631.649169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.649169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.016350 (E_RNA) where: Base-Base interactions energy: -478.546 where: short stacking energy: -181.752 Base-Backbone interact. energy: -0.122 local terms energy: -153.347673 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -603.677793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897895 (E_RNA) where: Base-Base interactions energy: -450.044 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.381 local terms energy: -153.528408 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -595.592498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123088 (E_RNA) where: Base-Base interactions energy: -448.925 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.025 local terms energy: -147.173004 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -596.188005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.547862 (E_RNA) where: Base-Base interactions energy: -451.658 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.007 local terms energy: -144.882815 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -522.509145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.509145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.916028 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.912 local terms energy: -131.994450 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -577.883063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.883063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389583 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.004 local terms energy: -147.416354 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.339 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -648.462589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.462589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.998638 (E_RNA) where: Base-Base interactions energy: -474.879 where: short stacking energy: -184.679 Base-Backbone interact. energy: -0.002 local terms energy: -174.117811 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.152 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -642.379235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.379235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.716461 (E_RNA) where: Base-Base interactions energy: -479.113 where: short stacking energy: -182.517 Base-Backbone interact. energy: -0.000 local terms energy: -163.603248 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -636.793615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.793615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.052410 (E_RNA) where: Base-Base interactions energy: -476.020 where: short stacking energy: -179.257 Base-Backbone interact. energy: -0.437 local terms energy: -160.595227 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -615.581353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.581353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.878297 (E_RNA) where: Base-Base interactions energy: -465.903 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.001 local terms energy: -149.974674 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -622.072449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.072449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.164465 (E_RNA) where: Base-Base interactions energy: -470.869 where: short stacking energy: -183.736 Base-Backbone interact. energy: -0.002 local terms energy: -151.293251 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -615.804370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.804370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.380446 (E_RNA) where: Base-Base interactions energy: -455.162 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.184 local terms energy: -161.034237 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -592.499661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.128648 (E_RNA) where: Base-Base interactions energy: -450.525 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.131 local terms energy: -142.473026 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -591.291621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.291621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464977 (E_RNA) where: Base-Base interactions energy: -448.384 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.010 local terms energy: -143.070763 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -49.649 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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -578.798075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.798075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480632 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.001 local terms energy: -144.875962 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -45.656 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -519.674227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.674227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120948 (E_RNA) where: Base-Base interactions energy: -394.864 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.022 local terms energy: -126.235485 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -646.074442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.074442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.124134 (E_RNA) where: Base-Base interactions energy: -486.065 where: short stacking energy: -185.787 Base-Backbone interact. energy: -0.013 local terms energy: -160.046563 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -640.428133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.428133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.536604 (E_RNA) where: Base-Base interactions energy: -479.301 where: short stacking energy: -183.497 Base-Backbone interact. energy: -0.869 local terms energy: -160.366324 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.564 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -627.061423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.061423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.527579 (E_RNA) where: Base-Base interactions energy: -473.916 where: short stacking energy: -182.077 Base-Backbone interact. energy: -0.002 local terms energy: -153.609339 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -616.259478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.259478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577941 (E_RNA) where: Base-Base interactions energy: -456.095 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.012 local terms energy: -160.470573 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -613.941932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.941932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.051557 (E_RNA) where: Base-Base interactions energy: -465.643 where: short stacking energy: -176.339 Base-Backbone interact. energy: -0.239 local terms energy: -148.168735 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.866 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -620.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.337474 (E_RNA) where: Base-Base interactions energy: -465.520 where: short stacking energy: -182.179 Base-Backbone interact. energy: -0.059 local terms energy: -154.758310 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -47.645 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -603.812679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.812679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129127 (E_RNA) where: Base-Base interactions energy: -451.349 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.004 local terms energy: -152.777032 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.061 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: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -593.078003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334699 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.002 local terms energy: -153.424845 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -49.460 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -583.794928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.794928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.552578 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.409 local terms energy: -141.385135 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.676 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: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -503.800129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.800129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.701403 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.377 local terms energy: -116.694866 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -647.164657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.164657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.223249 (E_RNA) where: Base-Base interactions energy: -480.697 where: short stacking energy: -180.642 Base-Backbone interact. energy: -0.001 local terms energy: -166.526021 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.154 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -636.478587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.478587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.507697 (E_RNA) where: Base-Base interactions energy: -472.923 where: short stacking energy: -185.937 Base-Backbone interact. energy: -0.041 local terms energy: -163.543568 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -619.784235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.784235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.960024 (E_RNA) where: Base-Base interactions energy: -472.816 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.173 local terms energy: -146.970283 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -49.954 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: 248 Temperature: 1.050000 Total energy: -623.308561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.308561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.551446 (E_RNA) where: Base-Base interactions energy: -464.298 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.289 local terms energy: -158.964142 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -50.497 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -619.463893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.463893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.991383 (E_RNA) where: Base-Base interactions energy: -467.835 where: short stacking energy: -183.458 Base-Backbone interact. energy: -0.004 local terms energy: -152.152230 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -600.963983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.963983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.242372 (E_RNA) where: Base-Base interactions energy: -457.384 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.181 local terms energy: -143.677429 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -609.449622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.878048 (E_RNA) where: Base-Base interactions energy: -457.696 where: short stacking energy: -179.760 Base-Backbone interact. energy: -0.123 local terms energy: -152.059682 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -611.959433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.959433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.384439 (E_RNA) where: Base-Base interactions energy: -467.730 where: short stacking energy: -175.915 Base-Backbone interact. energy: -0.002 local terms energy: -144.652855 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -584.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693995 (E_RNA) where: Base-Base interactions energy: -445.588 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.003 local terms energy: -139.103296 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.201 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -511.285928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.285928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.078425 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -136.755 Base-Backbone interact. energy: 1.559 local terms energy: -129.149661 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -647.497243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.497243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.695343 (E_RNA) where: Base-Base interactions energy: -484.729 where: short stacking energy: -186.576 Base-Backbone interact. energy: -0.001 local terms energy: -162.965384 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -644.179302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.179302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.540927 (E_RNA) where: Base-Base interactions energy: -481.987 where: short stacking energy: -185.849 Base-Backbone interact. energy: -0.001 local terms energy: -162.553288 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.456 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -624.653838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.653838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.880473 (E_RNA) where: Base-Base interactions energy: -476.552 where: short stacking energy: -184.713 Base-Backbone interact. energy: -0.001 local terms energy: -148.326787 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -46.989 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: 249 Temperature: 1.050000 Total energy: -617.207484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.207484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.412775 (E_RNA) where: Base-Base interactions energy: -468.499 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.282 local terms energy: -149.137170 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -624.730607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.730607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.178908 (E_RNA) where: Base-Base interactions energy: -465.651 where: short stacking energy: -179.562 Base-Backbone interact. energy: -0.122 local terms energy: -160.902401 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -607.494189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.494189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956018 (E_RNA) where: Base-Base interactions energy: -464.020 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.023 local terms energy: -143.913056 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -596.038976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426807 (E_RNA) where: Base-Base interactions energy: -447.712 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.308 local terms energy: -148.407305 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -605.864050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.864050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056541 (E_RNA) where: Base-Base interactions energy: -464.077 where: short stacking energy: -181.090 Base-Backbone interact. energy: -0.122 local terms energy: -141.857752 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -589.816848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.456271 (E_RNA) where: Base-Base interactions energy: -456.999 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.214 local terms energy: -133.243011 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -487.671325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.671325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.509407 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.752 local terms energy: -98.792926 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -647.698800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.698800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.053685 (E_RNA) where: Base-Base interactions energy: -482.886 where: short stacking energy: -184.392 Base-Backbone interact. energy: -0.001 local terms energy: -165.166492 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -641.322421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.322421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.754843 (E_RNA) where: Base-Base interactions energy: -481.582 where: short stacking energy: -183.204 Base-Backbone interact. energy: -0.240 local terms energy: -159.932907 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -630.072003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.072003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.148516 (E_RNA) where: Base-Base interactions energy: -471.781 where: short stacking energy: -178.576 Base-Backbone interact. energy: -0.001 local terms energy: -158.384634 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -627.480435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.480435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.625051 (E_RNA) where: Base-Base interactions energy: -468.660 where: short stacking energy: -180.132 Base-Backbone interact. energy: -0.000 local terms energy: -158.964594 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.423 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -620.810133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.810133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.034795 (E_RNA) where: Base-Base interactions energy: -458.217 where: short stacking energy: -178.839 Base-Backbone interact. energy: 0.954 local terms energy: -163.772230 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.417 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -618.574101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.574101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.684020 (E_RNA) where: Base-Base interactions energy: -464.715 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.003 local terms energy: -153.965976 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.670 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -597.812163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.007158 (E_RNA) where: Base-Base interactions energy: -451.347 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.001 local terms energy: -147.911518 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -592.690627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313981 (E_RNA) where: Base-Base interactions energy: -457.270 where: short stacking energy: -178.753 Base-Backbone interact. energy: -0.025 local terms energy: -136.019621 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -47.785 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -579.970346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174249 (E_RNA) where: Base-Base interactions energy: -445.767 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.777 local terms energy: -133.629429 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -45.709 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: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -483.227306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.227306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.278887 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.462 local terms energy: -134.305267 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -645.670467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.670467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.785035 (E_RNA) where: Base-Base interactions energy: -485.795 where: short stacking energy: -186.674 Base-Backbone interact. energy: -0.001 local terms energy: -159.988658 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.164 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -636.756766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.756766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.024005 (E_RNA) where: Base-Base interactions energy: -467.897 where: short stacking energy: -181.774 Base-Backbone interact. energy: -0.002 local terms energy: -169.125088 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -634.961350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.961350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.073371 (E_RNA) where: Base-Base interactions energy: -473.609 where: short stacking energy: -182.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.462810 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.901 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: 251 Temperature: 1.050000 Total energy: -630.010816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.010816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.319829 (E_RNA) where: Base-Base interactions energy: -470.881 where: short stacking energy: -180.024 Base-Backbone interact. energy: -0.005 local terms energy: -159.434303 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -48.351 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -613.613038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.613038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.724557 (E_RNA) where: Base-Base interactions energy: -466.829 where: short stacking energy: -176.790 Base-Backbone interact. energy: -0.083 local terms energy: -146.813098 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.449 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -612.627053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.627053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.073937 (E_RNA) where: Base-Base interactions energy: -468.199 where: short stacking energy: -181.565 Base-Backbone interact. energy: -0.213 local terms energy: -144.661619 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.451 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -590.708894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571598 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.052 local terms energy: -143.875216 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -589.038525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559567 (E_RNA) where: Base-Base interactions energy: -442.764 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.316 local terms energy: -146.479928 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -46.137 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: 251 Temperature: 1.300000 Total energy: -575.449383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.449383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212689 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -163.041 Base-Backbone interact. energy: 0.115 local terms energy: -137.073629 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -480.180200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.180200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.996415 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.076 local terms energy: -124.217458 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -643.859306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.859306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.979173 (E_RNA) where: Base-Base interactions energy: -474.491 where: short stacking energy: -184.809 Base-Backbone interact. energy: -0.001 local terms energy: -169.486441 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -633.019048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.019048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.335287 (E_RNA) where: Base-Base interactions energy: -471.837 where: short stacking energy: -182.738 Base-Backbone interact. energy: -0.042 local terms energy: -161.456663 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -49.680 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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -638.478446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.478446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.728242 (E_RNA) where: Base-Base interactions energy: -470.374 where: short stacking energy: -177.966 Base-Backbone interact. energy: -0.156 local terms energy: -168.198484 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -630.678058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.678058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.977005 (E_RNA) where: Base-Base interactions energy: -463.325 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.240 local terms energy: -167.411836 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -630.309472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.309472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.589324 (E_RNA) where: Base-Base interactions energy: -477.299 where: short stacking energy: -179.287 Base-Backbone interact. energy: -0.000 local terms energy: -153.290013 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -607.534667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.534667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717143 (E_RNA) where: Base-Base interactions energy: -464.822 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.005 local terms energy: -142.890642 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -598.448226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582159 (E_RNA) where: Base-Base interactions energy: -454.799 where: short stacking energy: -173.218 Base-Backbone interact. energy: 0.141 local terms energy: -143.924326 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -589.930027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780150 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.080 local terms energy: -145.301019 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -572.139242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.139242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.677121 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.009 local terms energy: -133.792731 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -489.027229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.027229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.987959 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.032 local terms energy: -125.913781 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -640.557179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.557179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.904745 (E_RNA) where: Base-Base interactions energy: -473.313 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.005 local terms energy: -167.586555 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -645.972323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.972323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.423336 (E_RNA) where: Base-Base interactions energy: -473.208 where: short stacking energy: -181.941 Base-Backbone interact. energy: -0.156 local terms energy: -173.059449 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -51.284 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -630.602015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.602015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.728379 (E_RNA) where: Base-Base interactions energy: -469.664 where: short stacking energy: -184.253 Base-Backbone interact. energy: -0.002 local terms energy: -161.062370 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -46.617 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -627.810296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.810296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.989019 (E_RNA) where: Base-Base interactions energy: -465.970 where: short stacking energy: -179.147 Base-Backbone interact. energy: -0.222 local terms energy: -161.796852 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -619.296649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.296649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.220112 (E_RNA) where: Base-Base interactions energy: -461.968 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.000 local terms energy: -158.251974 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.923 (S_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: 253 Temperature: 1.150000 Total energy: -604.397479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.397479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.761576 (E_RNA) where: Base-Base interactions energy: -449.450 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.074 local terms energy: -155.236924 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.702 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -594.647489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.647489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069051 (E_RNA) where: Base-Base interactions energy: -439.776 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.323 local terms energy: -154.970604 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -591.391965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.391965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664770 (E_RNA) where: Base-Base interactions energy: -450.645 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.578 local terms energy: -140.441922 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -581.152453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.484714 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.220 local terms energy: -134.264823 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -44.803 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -509.629067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.629067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.812712 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -139.169 Base-Backbone interact. energy: 0.039 local terms energy: -124.414230 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -658.519164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.519164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.607965 (E_RNA) where: Base-Base interactions energy: -494.423 where: short stacking energy: -189.678 Base-Backbone interact. energy: -0.576 local terms energy: -163.609311 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -640.249868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.249868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.455916 (E_RNA) where: Base-Base interactions energy: -481.012 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.048 local terms energy: -159.396102 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -642.349170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.349170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.481551 (E_RNA) where: Base-Base interactions energy: -479.919 where: short stacking energy: -186.177 Base-Backbone interact. energy: -0.001 local terms energy: -162.561363 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.824 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -617.775247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.775247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.186141 (E_RNA) where: Base-Base interactions energy: -469.419 where: short stacking energy: -178.839 Base-Backbone interact. energy: -0.291 local terms energy: -148.476192 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -618.920416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.920416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.312104 (E_RNA) where: Base-Base interactions energy: -463.300 where: short stacking energy: -177.612 Base-Backbone interact. energy: -0.002 local terms energy: -156.010307 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -610.815871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.815871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.896190 (E_RNA) where: Base-Base interactions energy: -460.258 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.042 local terms energy: -150.596128 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -602.956877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004911 (E_RNA) where: Base-Base interactions energy: -456.273 where: short stacking energy: -177.260 Base-Backbone interact. energy: -0.001 local terms energy: -146.730323 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.713 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -590.366385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810001 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.002 local terms energy: -145.766850 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -47.803 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -597.061436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759685 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.496 local terms energy: -154.463728 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -519.149714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.149714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.174456 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.637 local terms energy: -121.383193 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -36.261 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -649.741538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.741538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.805225 (E_RNA) where: Base-Base interactions energy: -478.298 where: short stacking energy: -183.895 Base-Backbone interact. energy: -0.631 local terms energy: -170.875905 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -638.898032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.898032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.915746 (E_RNA) where: Base-Base interactions energy: -473.375 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.159 local terms energy: -165.645649 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -631.799744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.799744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.934338 (E_RNA) where: Base-Base interactions energy: -467.142 where: short stacking energy: -179.987 Base-Backbone interact. energy: -0.000 local terms energy: -164.791789 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -626.082516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.082516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.632849 (E_RNA) where: Base-Base interactions energy: -466.595 where: short stacking energy: -175.401 Base-Backbone interact. energy: -0.256 local terms energy: -159.782638 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.547 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -612.907161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.907161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.342318 (E_RNA) where: Base-Base interactions energy: -452.660 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.000 local terms energy: -160.682253 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -610.395363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.395363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.553085 (E_RNA) where: Base-Base interactions energy: -461.513 where: short stacking energy: -176.749 Base-Backbone interact. energy: -0.042 local terms energy: -148.997788 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -607.853661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186577 (E_RNA) where: Base-Base interactions energy: -458.469 where: short stacking energy: -179.983 Base-Backbone interact. energy: -0.240 local terms energy: -149.477830 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -598.309970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396180 (E_RNA) where: Base-Base interactions energy: -459.638 where: short stacking energy: -176.142 Base-Backbone interact. energy: -0.007 local terms energy: -138.751742 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -583.624242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961211 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.010 local terms energy: -138.572160 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -510.886836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.886836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.529575 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -141.062 Base-Backbone interact. energy: 0.175 local terms energy: -123.362606 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -642.030291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.030291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.427300 (E_RNA) where: Base-Base interactions energy: -481.164 where: short stacking energy: -186.299 Base-Backbone interact. energy: -0.001 local terms energy: -161.689448 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -633.601821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.601821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.701049 (E_RNA) where: Base-Base interactions energy: -472.963 where: short stacking energy: -183.264 Base-Backbone interact. energy: -0.002 local terms energy: -160.736156 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -625.636260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.636260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.794733 (E_RNA) where: Base-Base interactions energy: -479.250 where: short stacking energy: -183.423 Base-Backbone interact. energy: -0.698 local terms energy: -145.846837 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -48.706 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: 256 Temperature: 1.050000 Total energy: -621.785128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.785128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.212099 (E_RNA) where: Base-Base interactions energy: -466.705 where: short stacking energy: -179.463 Base-Backbone interact. energy: -0.765 local terms energy: -154.741697 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.321 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -617.248161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.248161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.478383 (E_RNA) where: Base-Base interactions energy: -459.460 where: short stacking energy: -177.691 Base-Backbone interact. energy: -0.335 local terms energy: -157.684104 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -618.739200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.739200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.148728 (E_RNA) where: Base-Base interactions energy: -469.718 where: short stacking energy: -184.768 Base-Backbone interact. energy: -0.001 local terms energy: -149.429280 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -604.582759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.582759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.134626 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.041 local terms energy: -160.109811 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -599.963954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163264 (E_RNA) where: Base-Base interactions energy: -453.382 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.122 local terms energy: -146.659595 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.761 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -583.100293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326154 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.007 local terms energy: -141.239788 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -47.054 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -509.309050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.309050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.130923 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -149.198 Base-Backbone interact. energy: 0.248 local terms energy: -119.188360 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -643.119043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.119043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.311485 (E_RNA) where: Base-Base interactions energy: -486.275 where: short stacking energy: -184.582 Base-Backbone interact. energy: -0.001 local terms energy: -157.035058 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -644.453215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.453215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.902384 (E_RNA) where: Base-Base interactions energy: -480.579 where: short stacking energy: -181.151 Base-Backbone interact. energy: -0.003 local terms energy: -164.320635 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -637.143524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.143524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.285558 (E_RNA) where: Base-Base interactions energy: -475.881 where: short stacking energy: -181.304 Base-Backbone interact. energy: -0.000 local terms energy: -161.404331 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -50.746 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -617.644281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.644281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.904507 (E_RNA) where: Base-Base interactions energy: -462.518 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.001 local terms energy: -155.761096 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -613.110487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.110487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.336090 (E_RNA) where: Base-Base interactions energy: -451.715 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.004 local terms energy: -161.616457 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -610.292005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.292005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.431910 (E_RNA) where: Base-Base interactions energy: -465.325 where: short stacking energy: -177.431 Base-Backbone interact. energy: -0.001 local terms energy: -145.106513 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -594.992601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292161 (E_RNA) where: Base-Base interactions energy: -445.829 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.002 local terms energy: -149.461165 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -46.420 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -587.867885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374945 (E_RNA) where: Base-Base interactions energy: -446.307 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.005 local terms energy: -142.062952 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -592.753408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.013300 (E_RNA) where: Base-Base interactions energy: -451.263 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.575 local terms energy: -141.175144 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -501.362601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.362601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.355093 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -151.028 Base-Backbone interact. energy: -1.117 local terms energy: -123.370048 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -644.118916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.118916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.158341 (E_RNA) where: Base-Base interactions energy: -475.837 where: short stacking energy: -181.990 Base-Backbone interact. energy: -0.846 local terms energy: -167.474637 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -640.670853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.670853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.948684 (E_RNA) where: Base-Base interactions energy: -475.330 where: short stacking energy: -179.779 Base-Backbone interact. energy: -0.026 local terms energy: -165.592359 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -627.261852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.261852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.423507 (E_RNA) where: Base-Base interactions energy: -469.572 where: short stacking energy: -179.668 Base-Backbone interact. energy: -0.041 local terms energy: -160.881172 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -614.010853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.010853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.134685 (E_RNA) where: Base-Base interactions energy: -461.038 where: short stacking energy: -174.183 Base-Backbone interact. energy: -0.212 local terms energy: -152.884168 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.960 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -609.860092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.860092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.775937 (E_RNA) where: Base-Base interactions energy: -461.692 where: short stacking energy: -178.137 Base-Backbone interact. energy: -0.006 local terms energy: -149.077884 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -616.452972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.452972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.560558 (E_RNA) where: Base-Base interactions energy: -470.494 where: short stacking energy: -179.186 Base-Backbone interact. energy: -0.002 local terms energy: -146.415755 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -604.725546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.725546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200764 (E_RNA) where: Base-Base interactions energy: -455.564 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.042 local terms energy: -149.595073 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -594.063367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630056 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.003 local terms energy: -147.548886 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -588.494276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937302 (E_RNA) where: Base-Base interactions energy: -446.785 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.239 local terms energy: -141.913130 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -516.762986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.762986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.870609 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.119 local terms energy: -124.542067 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -643.568495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.568495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.757525 (E_RNA) where: Base-Base interactions energy: -471.801 where: short stacking energy: -180.380 Base-Backbone interact. energy: -0.012 local terms energy: -171.944793 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -648.575586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.575586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.043277 (E_RNA) where: Base-Base interactions energy: -477.083 where: short stacking energy: -183.496 Base-Backbone interact. energy: -0.003 local terms energy: -171.957359 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -620.800074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.800074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916153 (E_RNA) where: Base-Base interactions energy: -464.914 where: short stacking energy: -180.060 Base-Backbone interact. energy: -0.123 local terms energy: -158.049508 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -624.120968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.120968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.447919 (E_RNA) where: Base-Base interactions energy: -470.077 where: short stacking energy: -176.856 Base-Backbone interact. energy: -0.001 local terms energy: -154.369834 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -616.325656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.325656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.603617 (E_RNA) where: Base-Base interactions energy: -465.415 where: short stacking energy: -177.113 Base-Backbone interact. energy: -0.001 local terms energy: -151.187830 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -601.161340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422005 (E_RNA) where: Base-Base interactions energy: -452.011 where: short stacking energy: -177.807 Base-Backbone interact. energy: -0.283 local terms energy: -149.127745 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -607.475808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.475808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145605 (E_RNA) where: Base-Base interactions energy: -459.244 where: short stacking energy: -180.651 Base-Backbone interact. energy: -0.005 local terms energy: -150.462918 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -597.477344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728736 (E_RNA) where: Base-Base interactions energy: -455.558 where: short stacking energy: -179.256 Base-Backbone interact. energy: -0.002 local terms energy: -142.168608 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -585.451953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082884 (E_RNA) where: Base-Base interactions energy: -449.639 where: short stacking energy: -177.023 Base-Backbone interact. energy: -0.004 local terms energy: -136.439822 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -520.160276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.160276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.489552 (E_RNA) where: Base-Base interactions energy: -390.380 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.940 local terms energy: -131.170249 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -640.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.725550 (E_RNA) where: Base-Base interactions energy: -476.241 where: short stacking energy: -179.483 Base-Backbone interact. energy: -0.241 local terms energy: -164.243139 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.828 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -642.609424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.609424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.674552 (E_RNA) where: Base-Base interactions energy: -480.642 where: short stacking energy: -183.377 Base-Backbone interact. energy: 0.394 local terms energy: -162.426658 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -634.429273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.429273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.783574 (E_RNA) where: Base-Base interactions energy: -477.243 where: short stacking energy: -183.385 Base-Backbone interact. energy: -0.000 local terms energy: -157.540028 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -619.154637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.154637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.542388 (E_RNA) where: Base-Base interactions energy: -473.297 where: short stacking energy: -177.843 Base-Backbone interact. energy: -0.043 local terms energy: -146.804932 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -607.736535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.736535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.681654 (E_RNA) where: Base-Base interactions energy: -452.175 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.042 local terms energy: -156.465305 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.945 (S_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: 260 Temperature: 1.150000 Total energy: -609.076488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.227192 (E_RNA) where: Base-Base interactions energy: -452.397 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.231 local terms energy: -156.599971 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.250 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -604.657529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.657529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.003732 (E_RNA) where: Base-Base interactions energy: -461.176 where: short stacking energy: -177.741 Base-Backbone interact. energy: -1.072 local terms energy: -142.755069 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.135 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -603.750404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.101100 (E_RNA) where: Base-Base interactions energy: -452.698 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.436 local terms energy: -151.158454 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -588.801208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.030380 (E_RNA) where: Base-Base interactions energy: -450.355 where: short stacking energy: -175.160 Base-Backbone interact. energy: -0.042 local terms energy: -138.633772 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -514.816315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.816315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.206625 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -151.053 Base-Backbone interact. energy: 0.406 local terms energy: -122.980506 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -39.456 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -640.337905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.337905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.990308 (E_RNA) where: Base-Base interactions energy: -476.304 where: short stacking energy: -185.039 Base-Backbone interact. energy: -0.212 local terms energy: -164.474301 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.188 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -639.376277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.376277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.641316 (E_RNA) where: Base-Base interactions energy: -472.424 where: short stacking energy: -187.054 Base-Backbone interact. energy: -0.001 local terms energy: -167.216878 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -632.579838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.579838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.970780 (E_RNA) where: Base-Base interactions energy: -471.276 where: short stacking energy: -182.916 Base-Backbone interact. energy: -0.002 local terms energy: -161.692578 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -51.021 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -621.157105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.157105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.398719 (E_RNA) where: Base-Base interactions energy: -468.473 where: short stacking energy: -182.708 Base-Backbone interact. energy: -0.579 local terms energy: -152.346829 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -621.547390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.547390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.585208 (E_RNA) where: Base-Base interactions energy: -454.864 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.001 local terms energy: -166.720368 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -624.169455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.169455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.346037 (E_RNA) where: Base-Base interactions energy: -464.840 where: short stacking energy: -182.537 Base-Backbone interact. energy: -0.030 local terms energy: -159.476468 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.655 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -589.379837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.379837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.590878 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.001 local terms energy: -150.763239 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -592.285677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.641713 (E_RNA) where: Base-Base interactions energy: -454.428 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.006 local terms energy: -138.207241 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -600.657303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002669 (E_RNA) where: Base-Base interactions energy: -458.623 where: short stacking energy: -174.321 Base-Backbone interact. energy: -0.001 local terms energy: -142.378678 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -50.907 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: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -526.788791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.788791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.165845 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -153.256 Base-Backbone interact. energy: 0.453 local terms energy: -133.521112 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -37.053 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: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -648.510396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.510396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.613595 (E_RNA) where: Base-Base interactions energy: -482.632 where: short stacking energy: -186.023 Base-Backbone interact. energy: -0.295 local terms energy: -165.686424 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.940 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -636.953587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.953587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.215874 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -184.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.430457 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -631.160139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.160139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.323900 (E_RNA) where: Base-Base interactions energy: -471.573 where: short stacking energy: -182.199 Base-Backbone interact. energy: -0.004 local terms energy: -159.908872 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -642.104714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.104714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.491654 (E_RNA) where: Base-Base interactions energy: -479.818 where: short stacking energy: -188.012 Base-Backbone interact. energy: -0.002 local terms energy: -162.671519 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.498 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -618.079330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.079330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.378128 (E_RNA) where: Base-Base interactions energy: -468.496 where: short stacking energy: -178.707 Base-Backbone interact. energy: -0.004 local terms energy: -149.877619 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -607.776962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.962261 (E_RNA) where: Base-Base interactions energy: -457.321 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.001 local terms energy: -152.373047 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -600.462770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848393 (E_RNA) where: Base-Base interactions energy: -453.602 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.005 local terms energy: -147.241616 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -589.394643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892750 (E_RNA) where: Base-Base interactions energy: -451.144 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.017 local terms energy: -138.731153 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -542.497779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.497779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677617 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.389 local terms energy: -137.563518 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -580.680753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.680753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832344 (E_RNA) where: Base-Base interactions energy: -449.390 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.099 local terms energy: -131.343250 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -47.219 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -643.859157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.859157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.047636 (E_RNA) where: Base-Base interactions energy: -478.546 where: short stacking energy: -186.317 Base-Backbone interact. energy: -0.166 local terms energy: -165.335433 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -635.720028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.720028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.899842 (E_RNA) where: Base-Base interactions energy: -478.997 where: short stacking energy: -181.942 Base-Backbone interact. energy: -0.001 local terms energy: -156.902767 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.122 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -628.413559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.413559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.827578 (E_RNA) where: Base-Base interactions energy: -469.347 where: short stacking energy: -178.653 Base-Backbone interact. energy: -0.314 local terms energy: -159.166578 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -621.183007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.183007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.409182 (E_RNA) where: Base-Base interactions energy: -481.102 where: short stacking energy: -183.060 Base-Backbone interact. energy: -0.001 local terms energy: -140.306386 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -620.917844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.917844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.973579 (E_RNA) where: Base-Base interactions energy: -471.332 where: short stacking energy: -180.354 Base-Backbone interact. energy: -0.001 local terms energy: -149.640966 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -607.115577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.115577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.331742 (E_RNA) where: Base-Base interactions energy: -457.093 where: short stacking energy: -174.774 Base-Backbone interact. energy: -0.453 local terms energy: -151.799443 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -604.122813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.427979 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.249 local terms energy: -155.378419 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.487 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -591.352405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.352405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016018 (E_RNA) where: Base-Base interactions energy: -458.633 where: short stacking energy: -176.567 Base-Backbone interact. energy: -0.082 local terms energy: -133.300774 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -48.842 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -513.169641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.169641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.779388 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -147.938 Base-Backbone interact. energy: 2.396 local terms energy: -129.787186 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -579.332357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.597087 (E_RNA) where: Base-Base interactions energy: -453.079 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.002 local terms energy: -126.515895 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -48.836 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -653.625856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.625856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.684473 (E_RNA) where: Base-Base interactions energy: -483.180 where: short stacking energy: -185.541 Base-Backbone interact. energy: -0.043 local terms energy: -170.461922 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -625.705571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.705571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.009066 (E_RNA) where: Base-Base interactions energy: -468.632 where: short stacking energy: -180.153 Base-Backbone interact. energy: -0.003 local terms energy: -157.373979 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -631.573666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.573666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.691760 (E_RNA) where: Base-Base interactions energy: -475.645 where: short stacking energy: -183.339 Base-Backbone interact. energy: -0.001 local terms energy: -156.045573 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -623.278379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.278379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.433423 (E_RNA) where: Base-Base interactions energy: -470.056 where: short stacking energy: -178.915 Base-Backbone interact. energy: -0.000 local terms energy: -153.377394 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.211 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: 264 Temperature: 1.100000 Total energy: -615.190217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.190217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.716377 (E_RNA) where: Base-Base interactions energy: -461.007 where: short stacking energy: -177.362 Base-Backbone interact. energy: -0.165 local terms energy: -154.544582 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -616.495785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.495785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.610108 (E_RNA) where: Base-Base interactions energy: -460.659 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.652 local terms energy: -155.298969 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -49.769 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -594.518479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053481 (E_RNA) where: Base-Base interactions energy: -449.929 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.672 local terms energy: -144.452928 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -605.319335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536823 (E_RNA) where: Base-Base interactions energy: -462.346 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.001 local terms energy: -143.189995 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -48.468 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -586.597024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.597024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.075669 (E_RNA) where: Base-Base interactions energy: -452.731 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.001 local terms energy: -134.343427 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -505.061489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.061489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.828540 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -141.590 Base-Backbone interact. energy: 1.894 local terms energy: -113.633876 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -34.338 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -648.774265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.774265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.975023 (E_RNA) where: Base-Base interactions energy: -478.963 where: short stacking energy: -185.320 Base-Backbone interact. energy: -0.001 local terms energy: -170.011169 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -48.275 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: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -642.484343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.484343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.497635 (E_RNA) where: Base-Base interactions energy: -482.919 where: short stacking energy: -182.033 Base-Backbone interact. energy: -0.507 local terms energy: -159.071291 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -629.146261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.146261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.197420 (E_RNA) where: Base-Base interactions energy: -480.619 where: short stacking energy: -183.416 Base-Backbone interact. energy: -0.001 local terms energy: -148.576910 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -620.093918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.093918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.418961 (E_RNA) where: Base-Base interactions energy: -467.150 where: short stacking energy: -176.832 Base-Backbone interact. energy: -0.156 local terms energy: -153.394322 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -628.354155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.354155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.560966 (E_RNA) where: Base-Base interactions energy: -466.379 where: short stacking energy: -177.087 Base-Backbone interact. energy: -0.042 local terms energy: -162.139368 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -613.973823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.973823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.226394 (E_RNA) where: Base-Base interactions energy: -460.753 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.412 local terms energy: -153.060823 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -19.439 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -601.345785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.345785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734662 (E_RNA) where: Base-Base interactions energy: -459.971 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.001 local terms energy: -141.762571 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -51.170 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -590.504556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992570 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.006 local terms energy: -147.861925 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -592.670886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767829 (E_RNA) where: Base-Base interactions energy: -448.051 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.219 local terms energy: -144.498050 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -45.387 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: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -517.507509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.507509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.932670 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -139.577 Base-Backbone interact. energy: 0.405 local terms energy: -145.653472 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -654.558056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.558056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.657960 (E_RNA) where: Base-Base interactions energy: -474.210 where: short stacking energy: -185.713 Base-Backbone interact. energy: -0.001 local terms energy: -180.447227 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -645.275587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.275587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.745349 (E_RNA) where: Base-Base interactions energy: -481.373 where: short stacking energy: -184.825 Base-Backbone interact. energy: -0.042 local terms energy: -164.330509 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -636.127055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.127055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.209904 (E_RNA) where: Base-Base interactions energy: -477.569 where: short stacking energy: -181.786 Base-Backbone interact. energy: -0.289 local terms energy: -158.498032 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -614.222413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.222413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.531515 (E_RNA) where: Base-Base interactions energy: -459.931 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.042 local terms energy: -154.558841 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.234 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -616.600525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.600525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.900228 (E_RNA) where: Base-Base interactions energy: -466.763 where: short stacking energy: -175.286 Base-Backbone interact. energy: -0.021 local terms energy: -150.115547 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -616.581252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.581252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.972466 (E_RNA) where: Base-Base interactions energy: -462.842 where: short stacking energy: -183.012 Base-Backbone interact. energy: -0.007 local terms energy: -154.123642 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -607.510862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.921665 (E_RNA) where: Base-Base interactions energy: -464.534 where: short stacking energy: -175.955 Base-Backbone interact. energy: -0.581 local terms energy: -142.806768 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -603.824683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246986 (E_RNA) where: Base-Base interactions energy: -448.817 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.008 local terms energy: -155.421854 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -539.998848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.998848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.076729 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -142.673 Base-Backbone interact. energy: 0.699 local terms energy: -138.716694 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -577.982236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.982236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445341 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.001 local terms energy: -131.197754 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -641.564409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.564409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.723137 (E_RNA) where: Base-Base interactions energy: -478.228 where: short stacking energy: -182.831 Base-Backbone interact. energy: -0.000 local terms energy: -163.953659 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -640.017456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.017456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.560244 (E_RNA) where: Base-Base interactions energy: -477.798 where: short stacking energy: -182.860 Base-Backbone interact. energy: -0.196 local terms energy: -162.765828 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -631.522347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.522347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.009827 (E_RNA) where: Base-Base interactions energy: -465.255 where: short stacking energy: -181.743 Base-Backbone interact. energy: -0.454 local terms energy: -166.300451 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -629.637230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.637230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.753071 (E_RNA) where: Base-Base interactions energy: -471.244 where: short stacking energy: -182.138 Base-Backbone interact. energy: -0.004 local terms energy: -158.505003 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.782 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -615.235859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.235859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.443988 (E_RNA) where: Base-Base interactions energy: -464.062 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.123 local terms energy: -151.259257 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -48.267 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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -622.091980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.091980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.236423 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -179.563 Base-Backbone interact. energy: -0.000 local terms energy: -154.417908 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -602.253089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.253089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437586 (E_RNA) where: Base-Base interactions energy: -459.158 where: short stacking energy: -177.999 Base-Backbone interact. energy: -0.413 local terms energy: -142.866639 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -600.825700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.330755 (E_RNA) where: Base-Base interactions energy: -462.377 where: short stacking energy: -179.174 Base-Backbone interact. energy: -0.164 local terms energy: -138.789610 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -520.678584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.678584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.285203 (E_RNA) where: Base-Base interactions energy: -388.262 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.442 local terms energy: -135.581813 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -38.469 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: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -575.966473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551002 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.045 local terms energy: -133.577115 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -646.907609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.907609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.157049 (E_RNA) where: Base-Base interactions energy: -479.605 where: short stacking energy: -183.560 Base-Backbone interact. energy: -0.000 local terms energy: -167.551783 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.056 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -643.877999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.877999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.013040 (E_RNA) where: Base-Base interactions energy: -481.415 where: short stacking energy: -185.410 Base-Backbone interact. energy: -0.000 local terms energy: -162.597253 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -48.230 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: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -627.311507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.311507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.574174 (E_RNA) where: Base-Base interactions energy: -463.972 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.001 local terms energy: -163.600962 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.425 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -619.143348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.143348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.504542 (E_RNA) where: Base-Base interactions energy: -463.912 where: short stacking energy: -177.211 Base-Backbone interact. energy: -0.509 local terms energy: -155.082742 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -618.956915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.956915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.499991 (E_RNA) where: Base-Base interactions energy: -461.364 where: short stacking energy: -185.101 Base-Backbone interact. energy: -0.126 local terms energy: -158.009928 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -48.583 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: 268 Temperature: 1.150000 Total energy: -606.593477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739676 (E_RNA) where: Base-Base interactions energy: -450.168 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.293 local terms energy: -156.278243 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.847 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -612.204522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.204522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.750081 (E_RNA) where: Base-Base interactions energy: -463.262 where: short stacking energy: -179.436 Base-Backbone interact. energy: -0.002 local terms energy: -149.485777 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -598.504895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045875 (E_RNA) where: Base-Base interactions energy: -452.274 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.873 local terms energy: -145.899250 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -584.231206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546459 (E_RNA) where: Base-Base interactions energy: -446.151 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.001 local terms energy: -138.627767 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.315 (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: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -504.588656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.588656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.669540 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -135.626 Base-Backbone interact. energy: 1.448 local terms energy: -111.809489 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -649.405169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.405169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.549658 (E_RNA) where: Base-Base interactions energy: -482.077 where: short stacking energy: -188.769 Base-Backbone interact. energy: -0.280 local terms energy: -167.192316 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -52.326 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -641.852965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.852965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.168706 (E_RNA) where: Base-Base interactions energy: -485.516 where: short stacking energy: -187.843 Base-Backbone interact. energy: -0.001 local terms energy: -156.651614 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -51.140 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -639.793730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.793730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.090099 (E_RNA) where: Base-Base interactions energy: -474.032 where: short stacking energy: -182.496 Base-Backbone interact. energy: -0.000 local terms energy: -166.058415 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.592 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -624.430789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.430789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.548853 (E_RNA) where: Base-Base interactions energy: -473.629 where: short stacking energy: -184.206 Base-Backbone interact. energy: -0.004 local terms energy: -150.916003 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -620.538555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.807289 (E_RNA) where: Base-Base interactions energy: -460.877 where: short stacking energy: -179.352 Base-Backbone interact. energy: -0.285 local terms energy: -159.645268 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -611.105078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.105078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392894 (E_RNA) where: Base-Base interactions energy: -454.976 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.000 local terms energy: -157.425872 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -608.320220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.320220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013523 (E_RNA) where: Base-Base interactions energy: -458.122 where: short stacking energy: -176.149 Base-Backbone interact. energy: -0.001 local terms energy: -150.891132 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -587.126856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.658769 (E_RNA) where: Base-Base interactions energy: -454.833 where: short stacking energy: -176.332 Base-Backbone interact. energy: -0.002 local terms energy: -133.240324 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -591.467422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661711 (E_RNA) where: Base-Base interactions energy: -453.538 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.327 local terms energy: -137.796167 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -495.022055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.022055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661667 (E_RNA) where: Base-Base interactions energy: -386.652 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.039 local terms energy: -109.971223 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -641.410786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.410786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.658889 (E_RNA) where: Base-Base interactions energy: -479.234 where: short stacking energy: -180.174 Base-Backbone interact. energy: -0.043 local terms energy: -162.576426 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -649.223117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.223117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.454639 (E_RNA) where: Base-Base interactions energy: -480.751 where: short stacking energy: -185.415 Base-Backbone interact. energy: -0.044 local terms energy: -168.659804 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -638.473446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.473446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.565308 (E_RNA) where: Base-Base interactions energy: -472.970 where: short stacking energy: -183.512 Base-Backbone interact. energy: -0.395 local terms energy: -165.200268 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -621.839492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.839492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.413114 (E_RNA) where: Base-Base interactions energy: -473.446 where: short stacking energy: -182.913 Base-Backbone interact. energy: -0.631 local terms energy: -148.336059 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -621.772091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.772091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.889767 (E_RNA) where: Base-Base interactions energy: -464.767 where: short stacking energy: -176.595 Base-Backbone interact. energy: -0.159 local terms energy: -156.963959 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -615.105390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.105390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.514227 (E_RNA) where: Base-Base interactions energy: -461.984 where: short stacking energy: -181.995 Base-Backbone interact. energy: -0.042 local terms energy: -153.488738 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -48.793 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -611.690896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.690896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.758160 (E_RNA) where: Base-Base interactions energy: -465.793 where: short stacking energy: -178.347 Base-Backbone interact. energy: -0.042 local terms energy: -145.923510 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -47.834 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: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -602.124586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.124586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424908 (E_RNA) where: Base-Base interactions energy: -454.010 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.002 local terms energy: -148.413123 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -587.983810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159251 (E_RNA) where: Base-Base interactions energy: -454.506 where: short stacking energy: -174.067 Base-Backbone interact. energy: -0.002 local terms energy: -133.651743 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -493.382910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.634824 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -130.783 Base-Backbone interact. energy: 1.155 local terms energy: -129.937659 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -642.968126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.968126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.058807 (E_RNA) where: Base-Base interactions energy: -479.450 where: short stacking energy: -184.973 Base-Backbone interact. energy: -0.001 local terms energy: -163.608076 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.540 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -634.599867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.599867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.074983 (E_RNA) where: Base-Base interactions energy: -472.960 where: short stacking energy: -180.410 Base-Backbone interact. energy: -0.001 local terms energy: -162.114472 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -628.458493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.458493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.541140 (E_RNA) where: Base-Base interactions energy: -471.499 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.291 local terms energy: -156.751486 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -47.447 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -631.881802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.881802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.399753 (E_RNA) where: Base-Base interactions energy: -470.829 where: short stacking energy: -182.560 Base-Backbone interact. energy: -0.003 local terms energy: -161.568050 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.974 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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -617.809871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.809871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.141059 (E_RNA) where: Base-Base interactions energy: -454.361 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.000 local terms energy: -163.779709 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -610.301258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.788785 (E_RNA) where: Base-Base interactions energy: -460.138 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.002 local terms energy: -152.964793 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -601.560535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.560535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812925 (E_RNA) where: Base-Base interactions energy: -460.844 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.029 local terms energy: -140.940490 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -47.794 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: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -594.695317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.695317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170598 (E_RNA) where: Base-Base interactions energy: -455.869 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.002 local terms energy: -139.299701 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -45.967 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -600.256471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.256471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661001 (E_RNA) where: Base-Base interactions energy: -449.292 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.042 local terms energy: -151.327073 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.603 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -506.786018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.786018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.653656 (E_RNA) where: Base-Base interactions energy: -385.407 where: short stacking energy: -146.145 Base-Backbone interact. energy: 2.155 local terms energy: -129.401708 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -641.375775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.375775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.536916 (E_RNA) where: Base-Base interactions energy: -482.319 where: short stacking energy: -183.482 Base-Backbone interact. energy: -0.122 local terms energy: -159.295362 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -640.052703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.052703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.137298 (E_RNA) where: Base-Base interactions energy: -480.479 where: short stacking energy: -183.341 Base-Backbone interact. energy: -0.050 local terms energy: -159.608011 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.905 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -637.645799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.645799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.904338 (E_RNA) where: Base-Base interactions energy: -473.601 where: short stacking energy: -181.980 Base-Backbone interact. energy: -0.436 local terms energy: -163.867696 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -625.350449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.350449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.567026 (E_RNA) where: Base-Base interactions energy: -470.717 where: short stacking energy: -179.308 Base-Backbone interact. energy: -0.165 local terms energy: -154.685044 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.650 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -617.390071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.390071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.631311 (E_RNA) where: Base-Base interactions energy: -471.828 where: short stacking energy: -180.144 Base-Backbone interact. energy: -0.123 local terms energy: -145.680193 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -615.321593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.321593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.477127 (E_RNA) where: Base-Base interactions energy: -465.698 where: short stacking energy: -179.555 Base-Backbone interact. energy: -0.211 local terms energy: -151.106340 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -597.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677101 (E_RNA) where: Base-Base interactions energy: -451.571 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.157 local terms energy: -145.948443 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -592.058145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.447120 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -173.419 Base-Backbone interact. energy: -0.014 local terms energy: -139.026245 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -590.679690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.679690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.968719 (E_RNA) where: Base-Base interactions energy: -454.758 where: short stacking energy: -174.546 Base-Backbone interact. energy: 0.114 local terms energy: -136.324330 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -506.076062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.076062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.547736 (E_RNA) where: Base-Base interactions energy: -386.365 where: short stacking energy: -141.459 Base-Backbone interact. energy: 2.138 local terms energy: -124.321235 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -640.544516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.544516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.715296 (E_RNA) where: Base-Base interactions energy: -487.250 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.000 local terms energy: -153.627687 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -641.285917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.285917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.447608 (E_RNA) where: Base-Base interactions energy: -476.380 where: short stacking energy: -180.246 Base-Backbone interact. energy: -0.000 local terms energy: -165.067150 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -50.572 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -628.518419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.518419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.850981 (E_RNA) where: Base-Base interactions energy: -466.680 where: short stacking energy: -175.884 Base-Backbone interact. energy: -0.488 local terms energy: -161.683137 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.218 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -626.454599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.454599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.777538 (E_RNA) where: Base-Base interactions energy: -468.153 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.009 local terms energy: -158.615752 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -635.479771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.479771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.538480 (E_RNA) where: Base-Base interactions energy: -470.277 where: short stacking energy: -181.480 Base-Backbone interact. energy: -0.043 local terms energy: -165.218460 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.427 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -616.334504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.334504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.387116 (E_RNA) where: Base-Base interactions energy: -471.078 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.000 local terms energy: -145.308372 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -597.746342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.010383 (E_RNA) where: Base-Base interactions energy: -459.430 where: short stacking energy: -177.066 Base-Backbone interact. energy: -0.001 local terms energy: -140.565430 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -601.871376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.871376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.418700 (E_RNA) where: Base-Base interactions energy: -458.346 where: short stacking energy: -173.621 Base-Backbone interact. energy: 0.266 local terms energy: -144.339290 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -588.929351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.929351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.307799 (E_RNA) where: Base-Base interactions energy: -447.139 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.835 local terms energy: -141.333967 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -46.134 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -513.698715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.698715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.516767 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.466 local terms energy: -117.285586 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -36.152 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -640.840268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.840268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.259305 (E_RNA) where: Base-Base interactions energy: -485.977 where: short stacking energy: -186.539 Base-Backbone interact. energy: -0.197 local terms energy: -155.757060 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -635.714182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.714182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.060115 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -183.750 Base-Backbone interact. energy: -0.730 local terms energy: -160.568923 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -637.306700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.306700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.600396 (E_RNA) where: Base-Base interactions energy: -479.657 where: short stacking energy: -182.018 Base-Backbone interact. energy: -0.125 local terms energy: -157.817795 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -621.221770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.221770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.464736 (E_RNA) where: Base-Base interactions energy: -462.075 where: short stacking energy: -176.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.389008 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.430 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: 274 Temperature: 1.100000 Total energy: -606.950524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.950524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.257907 (E_RNA) where: Base-Base interactions energy: -460.775 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.201 local terms energy: -146.281978 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -616.274596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.274596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.530427 (E_RNA) where: Base-Base interactions energy: -455.299 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.000 local terms energy: -161.231196 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.119 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -609.771432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.771432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002830 (E_RNA) where: Base-Base interactions energy: -458.028 where: short stacking energy: -176.432 Base-Backbone interact. energy: -0.141 local terms energy: -151.833447 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.319 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -588.022556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.022556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307773 (E_RNA) where: Base-Base interactions energy: -446.696 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.003 local terms energy: -141.608577 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -598.011072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.011072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769389 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.125 local terms energy: -153.458851 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -52.141 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -518.755559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.755559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.421804 (E_RNA) where: Base-Base interactions energy: -402.055 where: short stacking energy: -144.732 Base-Backbone interact. energy: 6.906 local terms energy: -124.272683 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -645.548316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.548316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.580769 (E_RNA) where: Base-Base interactions energy: -480.428 where: short stacking energy: -183.536 Base-Backbone interact. energy: -0.001 local terms energy: -165.151765 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -641.532234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.532234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.557808 (E_RNA) where: Base-Base interactions energy: -472.789 where: short stacking energy: -179.766 Base-Backbone interact. energy: -0.289 local terms energy: -168.479942 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.703 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -636.542819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.542819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.685802 (E_RNA) where: Base-Base interactions energy: -481.406 where: short stacking energy: -182.971 Base-Backbone interact. energy: -0.290 local terms energy: -154.989692 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -614.823331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.823331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.879146 (E_RNA) where: Base-Base interactions energy: -472.987 where: short stacking energy: -177.153 Base-Backbone interact. energy: -0.001 local terms energy: -141.891244 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -618.218349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.218349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.419012 (E_RNA) where: Base-Base interactions energy: -463.969 where: short stacking energy: -179.977 Base-Backbone interact. energy: -0.001 local terms energy: -155.302642 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -610.755833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.755833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.130335 (E_RNA) where: Base-Base interactions energy: -453.607 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.074 local terms energy: -157.448987 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -605.943652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.943652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295200 (E_RNA) where: Base-Base interactions energy: -459.310 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.157 local terms energy: -146.828457 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -591.872259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445627 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.004 local terms energy: -145.539957 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -595.386495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589632 (E_RNA) where: Base-Base interactions energy: -460.274 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.052 local terms energy: -135.263587 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -509.334103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.769577 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -151.994 Base-Backbone interact. energy: 0.269 local terms energy: -101.631488 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -3.807 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -641.598776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.598776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.669111 (E_RNA) where: Base-Base interactions energy: -484.156 where: short stacking energy: -187.021 Base-Backbone interact. energy: -0.156 local terms energy: -157.357491 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -635.189138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.189138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.405892 (E_RNA) where: Base-Base interactions energy: -473.161 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.123 local terms energy: -165.896154 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -636.063937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.063937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.508950 (E_RNA) where: Base-Base interactions energy: -470.780 where: short stacking energy: -179.708 Base-Backbone interact. energy: -0.000 local terms energy: -165.728206 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -610.320031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764154 (E_RNA) where: Base-Base interactions energy: -458.262 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.001 local terms energy: -152.501142 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -618.089645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.089645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.414505 (E_RNA) where: Base-Base interactions energy: -472.816 where: short stacking energy: -180.939 Base-Backbone interact. energy: -0.812 local terms energy: -144.786658 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -612.058966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.058966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.159928 (E_RNA) where: Base-Base interactions energy: -460.461 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.005 local terms energy: -151.693124 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -594.395954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.395954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530483 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.168 local terms energy: -145.340689 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.428 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: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -606.248164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.248164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007726 (E_RNA) where: Base-Base interactions energy: -459.009 where: short stacking energy: -175.772 Base-Backbone interact. energy: -0.002 local terms energy: -147.997045 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -507.865954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.865954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.021908 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.232 local terms energy: -115.094881 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -33.084 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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -570.756852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.756852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154076 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.125 local terms energy: -143.765994 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -47.258 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -644.560551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.560551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.117691 (E_RNA) where: Base-Base interactions energy: -475.202 where: short stacking energy: -182.354 Base-Backbone interact. energy: -0.122 local terms energy: -169.793571 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -639.300446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.300446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.600111 (E_RNA) where: Base-Base interactions energy: -473.485 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.006 local terms energy: -166.704111 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -628.055836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.055836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.327536 (E_RNA) where: Base-Base interactions energy: -463.127 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.123 local terms energy: -165.077648 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -629.700467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.700467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.387096 (E_RNA) where: Base-Base interactions energy: -469.463 where: short stacking energy: -183.755 Base-Backbone interact. energy: -0.001 local terms energy: -160.923396 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.432 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: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -620.627208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.627208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.904029 (E_RNA) where: Base-Base interactions energy: -473.368 where: short stacking energy: -182.549 Base-Backbone interact. energy: -0.399 local terms energy: -147.136648 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.438 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: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -624.920045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.920045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.929685 (E_RNA) where: Base-Base interactions energy: -461.524 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.115 local terms energy: -163.290187 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -600.817578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.817578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049457 (E_RNA) where: Base-Base interactions energy: -455.397 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.001 local terms energy: -145.651465 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -601.126927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518881 (E_RNA) where: Base-Base interactions energy: -455.748 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.123 local terms energy: -145.929528 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -538.284775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.284775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918249 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.764 local terms energy: -125.819246 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -570.832075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.832075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281135 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.039 local terms energy: -128.206734 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -47.049 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: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -643.051413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.051413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.154280 (E_RNA) where: Base-Base interactions energy: -480.131 where: short stacking energy: -180.350 Base-Backbone interact. energy: -0.290 local terms energy: -162.733119 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.584 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -643.525219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.525219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.570023 (E_RNA) where: Base-Base interactions energy: -480.366 where: short stacking energy: -180.146 Base-Backbone interact. energy: -0.146 local terms energy: -163.058440 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.785 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: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -649.942211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.942211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.173605 (E_RNA) where: Base-Base interactions energy: -484.412 where: short stacking energy: -186.674 Base-Backbone interact. energy: -0.006 local terms energy: -165.755323 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.313 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -619.023776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.023776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.131866 (E_RNA) where: Base-Base interactions energy: -459.079 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.947 local terms energy: -159.106110 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -622.180975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.180975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.264988 (E_RNA) where: Base-Base interactions energy: -464.545 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.003 local terms energy: -157.716041 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.112 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -604.927411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243844 (E_RNA) where: Base-Base interactions energy: -453.568 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.003 local terms energy: -151.672037 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -598.454418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737519 (E_RNA) where: Base-Base interactions energy: -457.188 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.047 local terms energy: -141.502576 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.664 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -602.469625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.167429 (E_RNA) where: Base-Base interactions energy: -450.996 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.004 local terms energy: -152.228349 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -556.121194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.121194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956196 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.553 local terms energy: -140.851380 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -585.088565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620461 (E_RNA) where: Base-Base interactions energy: -448.607 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.003 local terms energy: -137.010899 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.935 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: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -641.322857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.322857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.500928 (E_RNA) where: Base-Base interactions energy: -484.049 where: short stacking energy: -184.705 Base-Backbone interact. energy: -0.042 local terms energy: -157.410647 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -634.952799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.952799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.109893 (E_RNA) where: Base-Base interactions energy: -472.333 where: short stacking energy: -178.631 Base-Backbone interact. energy: -0.280 local terms energy: -162.496956 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -641.492329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.492329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.044869 (E_RNA) where: Base-Base interactions energy: -475.356 where: short stacking energy: -185.385 Base-Backbone interact. energy: -0.001 local terms energy: -166.688260 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -629.692482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.692482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.816612 (E_RNA) where: Base-Base interactions energy: -468.898 where: short stacking energy: -177.425 Base-Backbone interact. energy: -0.004 local terms energy: -160.914875 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -49.955 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -617.697279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.697279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.195282 (E_RNA) where: Base-Base interactions energy: -456.602 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.122 local terms energy: -161.471495 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -609.374751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.374751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873910 (E_RNA) where: Base-Base interactions energy: -456.465 where: short stacking energy: -181.510 Base-Backbone interact. energy: -0.414 local terms energy: -152.994475 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -49.202 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -601.512430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.512430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941535 (E_RNA) where: Base-Base interactions energy: -451.121 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.403 local terms energy: -150.418223 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -605.504068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.504068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.640544 (E_RNA) where: Base-Base interactions energy: -447.806 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.161 local terms energy: -158.673546 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.741 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -527.914183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.914183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.917370 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.122 local terms energy: -130.678792 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 1.003 (S_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: 279 Temperature: 1.350000 Total energy: -568.895551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691787 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.072 local terms energy: -129.628700 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -642.983102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.983102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.237102 (E_RNA) where: Base-Base interactions energy: -478.219 where: short stacking energy: -180.388 Base-Backbone interact. energy: -0.001 local terms energy: -165.675973 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -638.360093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.360093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.512683 (E_RNA) where: Base-Base interactions energy: -470.040 where: short stacking energy: -181.282 Base-Backbone interact. energy: -0.001 local terms energy: -168.471200 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.042 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -630.185973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.185973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.300754 (E_RNA) where: Base-Base interactions energy: -471.931 where: short stacking energy: -181.141 Base-Backbone interact. energy: -0.001 local terms energy: -158.369466 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.430 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -627.434574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.434574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.841254 (E_RNA) where: Base-Base interactions energy: -466.492 where: short stacking energy: -181.721 Base-Backbone interact. energy: -0.243 local terms energy: -161.105948 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -48.806 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -625.851036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.851036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.243479 (E_RNA) where: Base-Base interactions energy: -472.036 where: short stacking energy: -177.735 Base-Backbone interact. energy: -0.041 local terms energy: -154.166312 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -612.482451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.482451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108882 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.280 local terms energy: -156.179146 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.738 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: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -613.411364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.411364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779754 (E_RNA) where: Base-Base interactions energy: -462.732 where: short stacking energy: -176.472 Base-Backbone interact. energy: -0.044 local terms energy: -151.002851 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -594.770765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970503 (E_RNA) where: Base-Base interactions energy: -451.636 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.053 local terms energy: -143.281329 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -592.217918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560377 (E_RNA) where: Base-Base interactions energy: -452.306 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.128 local terms energy: -140.126728 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -48.585 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -530.219667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.219667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.160361 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.867 local terms energy: -129.605491 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -644.480851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.480851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.773138 (E_RNA) where: Base-Base interactions energy: -473.950 where: short stacking energy: -181.321 Base-Backbone interact. energy: -0.285 local terms energy: -170.659847 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -632.902716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.902716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.422730 (E_RNA) where: Base-Base interactions energy: -475.261 where: short stacking energy: -181.131 Base-Backbone interact. energy: -0.001 local terms energy: -158.161069 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.655 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -633.640802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.640802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.785227 (E_RNA) where: Base-Base interactions energy: -478.447 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.006 local terms energy: -155.332188 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.563 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -636.182677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.182677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.598777 (E_RNA) where: Base-Base interactions energy: -478.043 where: short stacking energy: -182.748 Base-Backbone interact. energy: -0.001 local terms energy: -158.554763 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.767 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: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -620.427685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.427685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.635808 (E_RNA) where: Base-Base interactions energy: -474.713 where: short stacking energy: -182.988 Base-Backbone interact. energy: -0.042 local terms energy: -145.881114 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -48.722 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -615.103845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.103845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.366572 (E_RNA) where: Base-Base interactions energy: -462.477 where: short stacking energy: -177.680 Base-Backbone interact. energy: -0.592 local terms energy: -152.297406 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -611.808335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.808335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.962506 (E_RNA) where: Base-Base interactions energy: -460.330 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.010 local terms energy: -151.623042 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -594.948756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080865 (E_RNA) where: Base-Base interactions energy: -457.090 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.001 local terms energy: -138.134196 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -585.664495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.724131 (E_RNA) where: Base-Base interactions energy: -447.327 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.045 local terms energy: -138.351732 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -46.276 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -551.733153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.733153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129845 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -152.612 Base-Backbone interact. energy: 0.381 local terms energy: -135.352661 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -41.431 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -645.358787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.358787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.456641 (E_RNA) where: Base-Base interactions energy: -490.478 where: short stacking energy: -189.619 Base-Backbone interact. energy: -0.123 local terms energy: -154.855443 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -641.691759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.691759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.972682 (E_RNA) where: Base-Base interactions energy: -474.210 where: short stacking energy: -185.864 Base-Backbone interact. energy: -0.401 local terms energy: -169.080096 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -636.623379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.623379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.023087 (E_RNA) where: Base-Base interactions energy: -468.217 where: short stacking energy: -180.795 Base-Backbone interact. energy: -0.002 local terms energy: -168.803777 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -619.919829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.919829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.436010 (E_RNA) where: Base-Base interactions energy: -462.875 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.588 local terms energy: -156.973095 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -625.103725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.103725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.218420 (E_RNA) where: Base-Base interactions energy: -469.613 where: short stacking energy: -183.423 Base-Backbone interact. energy: -0.282 local terms energy: -156.448612 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -621.714369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.714369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.835989 (E_RNA) where: Base-Base interactions energy: -472.461 where: short stacking energy: -181.121 Base-Backbone interact. energy: -0.001 local terms energy: -149.374352 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -603.166828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.590643 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.002 local terms energy: -154.127215 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -591.520633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.216698 (E_RNA) where: Base-Base interactions energy: -449.376 where: short stacking energy: -171.661 Base-Backbone interact. energy: 0.203 local terms energy: -143.044250 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.339 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -578.504792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.738047 (E_RNA) where: Base-Base interactions energy: -441.262 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.017 local terms energy: -137.459374 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -45.622 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: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -527.480656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.480656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.546915 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -148.357 Base-Backbone interact. energy: 1.310 local terms energy: -120.467144 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -38.026 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -649.519281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.519281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.860063 (E_RNA) where: Base-Base interactions energy: -483.198 where: short stacking energy: -184.475 Base-Backbone interact. energy: -0.084 local terms energy: -166.578326 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -641.654801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.654801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.835263 (E_RNA) where: Base-Base interactions energy: -471.399 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.042 local terms energy: -170.394934 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -50.373 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -632.441583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.441583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.503831 (E_RNA) where: Base-Base interactions energy: -470.686 where: short stacking energy: -179.476 Base-Backbone interact. energy: -0.082 local terms energy: -162.117154 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -629.955643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.955643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.107532 (E_RNA) where: Base-Base interactions energy: -469.316 where: short stacking energy: -179.759 Base-Backbone interact. energy: -0.042 local terms energy: -160.749290 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -632.918985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.918985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.267275 (E_RNA) where: Base-Base interactions energy: -469.601 where: short stacking energy: -182.161 Base-Backbone interact. energy: -0.001 local terms energy: -163.665580 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -51.259 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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -602.239716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.239716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.869463 (E_RNA) where: Base-Base interactions energy: -458.558 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.001 local terms energy: -144.309882 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -46.059 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: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -599.020721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.020721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773807 (E_RNA) where: Base-Base interactions energy: -455.383 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.578 local terms energy: -143.812574 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -590.915477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426078 (E_RNA) where: Base-Base interactions energy: -445.001 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.056 local terms energy: -147.368870 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -49.506 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -588.351099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.685110 (E_RNA) where: Base-Base interactions energy: -445.965 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.001 local terms energy: -142.719439 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.530 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -527.271068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.271068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.924385 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.355 local terms energy: -128.263897 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -647.341460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.341460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.488304 (E_RNA) where: Base-Base interactions energy: -488.006 where: short stacking energy: -186.885 Base-Backbone interact. energy: -0.164 local terms energy: -159.318055 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.869 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -640.929746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.929746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.077821 (E_RNA) where: Base-Base interactions energy: -475.199 where: short stacking energy: -184.787 Base-Backbone interact. energy: -0.289 local terms energy: -165.589121 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -626.496795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.496795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.649103 (E_RNA) where: Base-Base interactions energy: -470.068 where: short stacking energy: -178.548 Base-Backbone interact. energy: -0.002 local terms energy: -158.205178 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.152 (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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -624.462547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.462547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.736198 (E_RNA) where: Base-Base interactions energy: -470.129 where: short stacking energy: -176.620 Base-Backbone interact. energy: -0.164 local terms energy: -158.132352 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -611.468373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.468373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.989084 (E_RNA) where: Base-Base interactions energy: -457.449 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.422 local terms energy: -154.117407 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -612.679824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.679824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803751 (E_RNA) where: Base-Base interactions energy: -467.790 where: short stacking energy: -176.638 Base-Backbone interact. energy: -0.591 local terms energy: -144.422606 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -597.665841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.665841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863907 (E_RNA) where: Base-Base interactions energy: -461.759 where: short stacking energy: -176.181 Base-Backbone interact. energy: -0.004 local terms energy: -136.101038 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -48.176 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: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -588.410572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791602 (E_RNA) where: Base-Base interactions energy: -450.491 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.588 local terms energy: -137.712041 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.878 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: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -537.386863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.386863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.763477 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.232 local terms energy: -122.945197 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -594.600050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.600050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466126 (E_RNA) where: Base-Base interactions energy: -448.261 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.224 local terms energy: -146.980750 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -644.577446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.577446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.805526 (E_RNA) where: Base-Base interactions energy: -483.407 where: short stacking energy: -189.049 Base-Backbone interact. energy: -0.363 local terms energy: -161.036011 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.869 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: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -638.079502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.079502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.511787 (E_RNA) where: Base-Base interactions energy: -471.302 where: short stacking energy: -177.408 Base-Backbone interact. energy: -0.002 local terms energy: -167.207798 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -641.417042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.417042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.461399 (E_RNA) where: Base-Base interactions energy: -484.072 where: short stacking energy: -182.823 Base-Backbone interact. energy: -0.156 local terms energy: -158.790654 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -616.174805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.174805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.308296 (E_RNA) where: Base-Base interactions energy: -464.689 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.579 local terms energy: -152.516551 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -611.482444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.482444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.810003 (E_RNA) where: Base-Base interactions energy: -448.087 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.509 local terms energy: -163.213959 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -51.683 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -611.439914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.439914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.998870 (E_RNA) where: Base-Base interactions energy: -462.940 where: short stacking energy: -181.485 Base-Backbone interact. energy: -0.133 local terms energy: -148.925543 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.771 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -606.596443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.596443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.990258 (E_RNA) where: Base-Base interactions energy: -458.152 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.009 local terms energy: -148.829155 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.169 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -594.832583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025968 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.001 local terms energy: -142.752076 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -533.832398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.832398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.954356 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -152.129 Base-Backbone interact. energy: 0.364 local terms energy: -128.065658 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -39.031 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -589.992275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352104 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.211 local terms energy: -151.755963 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -51.529 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -638.880200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.880200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.964316 (E_RNA) where: Base-Base interactions energy: -474.652 where: short stacking energy: -181.559 Base-Backbone interact. energy: -0.001 local terms energy: -164.311916 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -640.369158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.369158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.511725 (E_RNA) where: Base-Base interactions energy: -478.122 where: short stacking energy: -181.047 Base-Backbone interact. energy: -0.005 local terms energy: -162.384108 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -628.526413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.526413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.782484 (E_RNA) where: Base-Base interactions energy: -472.328 where: short stacking energy: -178.120 Base-Backbone interact. energy: -0.090 local terms energy: -156.521917 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -620.146307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.146307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.286795 (E_RNA) where: Base-Base interactions energy: -469.269 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.043 local terms energy: -152.090201 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -610.113008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.113008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.369687 (E_RNA) where: Base-Base interactions energy: -464.377 where: short stacking energy: -183.723 Base-Backbone interact. energy: -0.280 local terms energy: -145.712657 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -596.619261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919825 (E_RNA) where: Base-Base interactions energy: -457.804 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.003 local terms energy: -139.112486 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -610.636715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.636715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716116 (E_RNA) where: Base-Base interactions energy: -452.216 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.164 local terms energy: -158.336638 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -591.474818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.474818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902081 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.008 local terms energy: -141.126584 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -579.210460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251053 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.002 local terms energy: -142.527277 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -529.652937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116341 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.724 local terms energy: -128.592325 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -37.700 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -651.685831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.685831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.800520 (E_RNA) where: Base-Base interactions energy: -487.847 where: short stacking energy: -186.281 Base-Backbone interact. energy: -0.001 local terms energy: -163.952629 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -49.206 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: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -635.650800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.650800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.099780 (E_RNA) where: Base-Base interactions energy: -469.885 where: short stacking energy: -182.414 Base-Backbone interact. energy: -0.001 local terms energy: -166.213172 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -633.778851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.778851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.027353 (E_RNA) where: Base-Base interactions energy: -472.977 where: short stacking energy: -182.481 Base-Backbone interact. energy: -0.000 local terms energy: -161.049744 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -623.522208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.522208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.793114 (E_RNA) where: Base-Base interactions energy: -470.949 where: short stacking energy: -179.761 Base-Backbone interact. energy: -0.000 local terms energy: -152.843856 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -51.027 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: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -619.454966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.454966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.842695 (E_RNA) where: Base-Base interactions energy: -474.039 where: short stacking energy: -176.289 Base-Backbone interact. energy: -0.001 local terms energy: -146.926362 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -618.957622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.957622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.247077 (E_RNA) where: Base-Base interactions energy: -462.059 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.002 local terms energy: -157.186218 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.084 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: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -612.026734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.026734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.337348 (E_RNA) where: Base-Base interactions energy: -452.821 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.124 local terms energy: -159.393063 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.313 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -598.569845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.569845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018885 (E_RNA) where: Base-Base interactions energy: -451.803 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.001 local terms energy: -147.214673 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -591.830371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613559 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.010 local terms energy: -151.655846 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -517.015615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.015615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.712505 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -145.650 Base-Backbone interact. energy: 0.835 local terms energy: -123.315366 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -647.080623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.080623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.221805 (E_RNA) where: Base-Base interactions energy: -478.275 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.000 local terms energy: -168.946725 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -641.554249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.554249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.672056 (E_RNA) where: Base-Base interactions energy: -481.744 where: short stacking energy: -181.164 Base-Backbone interact. energy: -0.288 local terms energy: -159.640456 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -630.147950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.147950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.664347 (E_RNA) where: Base-Base interactions energy: -479.127 where: short stacking energy: -184.004 Base-Backbone interact. energy: -0.001 local terms energy: -151.536309 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -629.084316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.084316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.276718 (E_RNA) where: Base-Base interactions energy: -461.295 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.148 local terms energy: -167.833575 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -619.152165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.152165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.643754 (E_RNA) where: Base-Base interactions energy: -452.662 where: short stacking energy: -176.133 Base-Backbone interact. energy: -0.000 local terms energy: -166.981501 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.861 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -594.792080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.792080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273465 (E_RNA) where: Base-Base interactions energy: -451.862 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.157 local terms energy: -143.498580 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.481 (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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -593.841260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.841260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050171 (E_RNA) where: Base-Base interactions energy: -455.938 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.133 local terms energy: -137.979312 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -595.643709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877833 (E_RNA) where: Base-Base interactions energy: -459.495 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.283 local terms energy: -136.099285 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -46.925 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: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -597.689123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387619 (E_RNA) where: Base-Base interactions energy: -453.275 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.157 local terms energy: -144.956367 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -513.862054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.862054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.925088 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -150.223 Base-Backbone interact. energy: 1.274 local terms energy: -123.775075 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 2.063 (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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -640.587031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.587031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.647579 (E_RNA) where: Base-Base interactions energy: -477.883 where: short stacking energy: -181.053 Base-Backbone interact. energy: -0.442 local terms energy: -162.323252 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -638.959138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.959138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.125409 (E_RNA) where: Base-Base interactions energy: -481.682 where: short stacking energy: -183.033 Base-Backbone interact. energy: -0.000 local terms energy: -157.442838 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.079 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -628.256130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.256130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.580234 (E_RNA) where: Base-Base interactions energy: -472.643 where: short stacking energy: -182.238 Base-Backbone interact. energy: -0.214 local terms energy: -155.722642 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.932 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -626.197255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.197255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.513112 (E_RNA) where: Base-Base interactions energy: -468.231 where: short stacking energy: -178.669 Base-Backbone interact. energy: -0.124 local terms energy: -158.157996 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -629.749752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.749752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.973570 (E_RNA) where: Base-Base interactions energy: -466.347 where: short stacking energy: -175.152 Base-Backbone interact. energy: -0.001 local terms energy: -163.624895 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.880 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -606.690326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978908 (E_RNA) where: Base-Base interactions energy: -459.225 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.315 local terms energy: -147.438589 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -602.560214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029999 (E_RNA) where: Base-Base interactions energy: -449.135 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.572 local terms energy: -155.459793 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -608.306512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.306512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733824 (E_RNA) where: Base-Base interactions energy: -449.795 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.003 local terms energy: -158.936374 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -602.731600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855513 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.211 local terms energy: -149.682632 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -46.248 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: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -514.524100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400188 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -147.657 Base-Backbone interact. energy: -1.174 local terms energy: -110.977581 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 2.876 (S_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: -640.892445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.892445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.946830 (E_RNA) where: Base-Base interactions energy: -477.434 where: short stacking energy: -183.101 Base-Backbone interact. energy: -0.413 local terms energy: -163.099331 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -636.522633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.522633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.787729 (E_RNA) where: Base-Base interactions energy: -477.842 where: short stacking energy: -185.372 Base-Backbone interact. energy: -0.001 local terms energy: -158.944954 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -634.453425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.453425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.755622 (E_RNA) where: Base-Base interactions energy: -472.757 where: short stacking energy: -184.475 Base-Backbone interact. energy: -0.122 local terms energy: -161.877055 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -52.768 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -619.074156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.381610 (E_RNA) where: Base-Base interactions energy: -464.045 where: short stacking energy: -178.134 Base-Backbone interact. energy: -0.002 local terms energy: -156.072541 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -629.150151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.150151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.626977 (E_RNA) where: Base-Base interactions energy: -465.743 where: short stacking energy: -176.394 Base-Backbone interact. energy: -0.003 local terms energy: -163.881382 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.567 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: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -620.631260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.631260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.766735 (E_RNA) where: Base-Base interactions energy: -465.919 where: short stacking energy: -182.044 Base-Backbone interact. energy: -0.281 local terms energy: -154.567030 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -593.212796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786380 (E_RNA) where: Base-Base interactions energy: -447.758 where: short stacking energy: -169.402 Base-Backbone interact. energy: 0.143 local terms energy: -146.171601 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.056 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -589.944515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388830 (E_RNA) where: Base-Base interactions energy: -458.099 where: short stacking energy: -178.719 Base-Backbone interact. energy: -0.000 local terms energy: -132.289734 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -47.520 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -591.509112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.069118 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.001 local terms energy: -145.364271 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -511.922925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.922925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.401246 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.166 local terms energy: -130.185169 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 3.478 (S_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: -651.104193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.104193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.161382 (E_RNA) where: Base-Base interactions energy: -485.780 where: short stacking energy: -185.943 Base-Backbone interact. energy: -0.000 local terms energy: -165.380800 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.311 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: 291 Temperature: 0.950000 Total energy: -644.056249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.056249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.234205 (E_RNA) where: Base-Base interactions energy: -477.231 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.000 local terms energy: -167.002761 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -52.215 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -632.273944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.273944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.772325 (E_RNA) where: Base-Base interactions energy: -471.255 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.004 local terms energy: -161.513198 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.293 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -630.931467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.931467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.244581 (E_RNA) where: Base-Base interactions energy: -464.609 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.001 local terms energy: -166.635282 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -613.311064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.311064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.681945 (E_RNA) where: Base-Base interactions energy: -454.432 where: short stacking energy: -178.702 Base-Backbone interact. energy: -0.011 local terms energy: -159.238716 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -616.342040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.342040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.535339 (E_RNA) where: Base-Base interactions energy: -458.011 where: short stacking energy: -175.903 Base-Backbone interact. energy: -0.122 local terms energy: -158.401785 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -613.660929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029129 (E_RNA) where: Base-Base interactions energy: -477.137 where: short stacking energy: -180.813 Base-Backbone interact. energy: -0.043 local terms energy: -136.849260 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -598.622972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.622972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982866 (E_RNA) where: Base-Base interactions energy: -452.331 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.128 local terms energy: -146.523607 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -585.645669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.645669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.034566 (E_RNA) where: Base-Base interactions energy: -458.680 where: short stacking energy: -176.294 Base-Backbone interact. energy: -0.213 local terms energy: -127.808214 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -9.974 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -511.462701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.462701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.891314 (E_RNA) where: Base-Base interactions energy: -380.725 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.158 local terms energy: -135.008544 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -645.171302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.171302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.291355 (E_RNA) where: Base-Base interactions energy: -483.236 where: short stacking energy: -184.315 Base-Backbone interact. energy: -0.000 local terms energy: -162.055297 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -638.801483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.801483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.236795 (E_RNA) where: Base-Base interactions energy: -474.971 where: short stacking energy: -181.659 Base-Backbone interact. energy: -0.576 local terms energy: -163.689594 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.900 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -634.571021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.571021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.675904 (E_RNA) where: Base-Base interactions energy: -474.065 where: short stacking energy: -177.980 Base-Backbone interact. energy: -0.001 local terms energy: -160.609843 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -630.086887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.086887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.252746 (E_RNA) where: Base-Base interactions energy: -475.324 where: short stacking energy: -181.010 Base-Backbone interact. energy: -0.001 local terms energy: -154.928122 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -630.052648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.052648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.446894 (E_RNA) where: Base-Base interactions energy: -467.448 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.216 local terms energy: -162.783133 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.715 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -616.046915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.046915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.238312 (E_RNA) where: Base-Base interactions energy: -462.875 where: short stacking energy: -180.329 Base-Backbone interact. energy: -0.005 local terms energy: -153.357696 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.419 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -608.995442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.995442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.232062 (E_RNA) where: Base-Base interactions energy: -463.538 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.753 local terms energy: -144.940693 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -607.066823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.066823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324435 (E_RNA) where: Base-Base interactions energy: -453.095 where: short stacking energy: -171.977 Base-Backbone interact. energy: 0.871 local terms energy: -155.100482 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -590.006848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.006848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491987 (E_RNA) where: Base-Base interactions energy: -454.602 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.001 local terms energy: -136.702522 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -501.611160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.611160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.131023 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -134.010 Base-Backbone interact. energy: -0.226 local terms energy: -123.472381 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -640.374215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.374215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.747128 (E_RNA) where: Base-Base interactions energy: -483.005 where: short stacking energy: -181.400 Base-Backbone interact. energy: -0.413 local terms energy: -157.330046 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -642.443795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.443795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.504048 (E_RNA) where: Base-Base interactions energy: -469.714 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.321 local terms energy: -172.468984 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -634.348228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.348228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.633491 (E_RNA) where: Base-Base interactions energy: -474.891 where: short stacking energy: -180.040 Base-Backbone interact. energy: -0.003 local terms energy: -159.738816 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -634.359473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.359473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.410896 (E_RNA) where: Base-Base interactions energy: -480.768 where: short stacking energy: -183.576 Base-Backbone interact. energy: -0.279 local terms energy: -153.364093 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -623.028042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.028042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.483514 (E_RNA) where: Base-Base interactions energy: -467.935 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.290 local terms energy: -155.258977 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -50.074 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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -604.009823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558209 (E_RNA) where: Base-Base interactions energy: -455.557 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.149 local terms energy: -148.852633 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -602.407075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464525 (E_RNA) where: Base-Base interactions energy: -460.743 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.206 local terms energy: -141.516396 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.762 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -593.462901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.462901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013562 (E_RNA) where: Base-Base interactions energy: -456.809 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.043 local terms energy: -137.161720 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -597.220322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.220322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.433039 (E_RNA) where: Base-Base interactions energy: -450.568 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.002 local terms energy: -146.862477 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -506.202348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.202348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.833459 (E_RNA) where: Base-Base interactions energy: -383.300 where: short stacking energy: -136.632 Base-Backbone interact. energy: 0.223 local terms energy: -126.698487 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -652.396790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.396790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.463531 (E_RNA) where: Base-Base interactions energy: -486.837 where: short stacking energy: -184.475 Base-Backbone interact. energy: -0.093 local terms energy: -165.534045 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.985 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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -637.602543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.602543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.766270 (E_RNA) where: Base-Base interactions energy: -478.387 where: short stacking energy: -183.576 Base-Backbone interact. energy: -0.001 local terms energy: -159.378315 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -633.125470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.125470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.400231 (E_RNA) where: Base-Base interactions energy: -485.459 where: short stacking energy: -186.970 Base-Backbone interact. energy: -0.028 local terms energy: -147.913515 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.872 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -624.852792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.852792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.092422 (E_RNA) where: Base-Base interactions energy: -468.332 where: short stacking energy: -182.491 Base-Backbone interact. energy: -0.000 local terms energy: -159.112650 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -616.625338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.625338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.972902 (E_RNA) where: Base-Base interactions energy: -463.328 where: short stacking energy: -177.772 Base-Backbone interact. energy: -0.004 local terms energy: -153.641438 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -608.332889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.332889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.555227 (E_RNA) where: Base-Base interactions energy: -454.701 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.280 local terms energy: -153.574841 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -595.072629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792121 (E_RNA) where: Base-Base interactions energy: -448.565 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.856 local terms energy: -146.371269 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -597.935918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.230544 (E_RNA) where: Base-Base interactions energy: -452.263 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.002 local terms energy: -145.965545 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -594.908305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413212 (E_RNA) where: Base-Base interactions energy: -450.037 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.002 local terms energy: -145.374829 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -50.219 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -499.558477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.558477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.416733 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.365 local terms energy: -124.239349 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -639.018088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.018088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.303374 (E_RNA) where: Base-Base interactions energy: -473.309 where: short stacking energy: -183.623 Base-Backbone interact. energy: -0.239 local terms energy: -165.755966 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.605 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -632.844820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.844820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.945202 (E_RNA) where: Base-Base interactions energy: -473.000 where: short stacking energy: -179.969 Base-Backbone interact. energy: -0.124 local terms energy: -159.820654 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -621.114798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.114798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.396787 (E_RNA) where: Base-Base interactions energy: -461.919 where: short stacking energy: -178.497 Base-Backbone interact. energy: -0.402 local terms energy: -159.075144 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.715 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -630.582536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.582536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.684733 (E_RNA) where: Base-Base interactions energy: -475.432 where: short stacking energy: -181.260 Base-Backbone interact. energy: -0.000 local terms energy: -155.252185 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.223 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: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -623.998127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.998127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.501643 (E_RNA) where: Base-Base interactions energy: -464.626 where: short stacking energy: -177.177 Base-Backbone interact. energy: -0.211 local terms energy: -160.853154 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -611.588645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.588645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.763569 (E_RNA) where: Base-Base interactions energy: -463.488 where: short stacking energy: -176.466 Base-Backbone interact. energy: -0.619 local terms energy: -147.656343 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.245 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: 295 Temperature: 1.200000 Total energy: -609.724540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.724540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883872 (E_RNA) where: Base-Base interactions energy: -462.070 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.009 local terms energy: -147.804731 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -606.117327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.309657 (E_RNA) where: Base-Base interactions energy: -456.617 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.017 local terms energy: -149.675141 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -582.676493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.491090 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.239 local terms energy: -144.522136 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -48.299 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: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -519.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.505572 (E_RNA) where: Base-Base interactions energy: -396.460 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.346 local terms energy: -124.819142 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -644.749736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.749736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.852099 (E_RNA) where: Base-Base interactions energy: -477.033 where: short stacking energy: -182.058 Base-Backbone interact. energy: -0.581 local terms energy: -167.238094 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.677 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: 296 Temperature: 0.950000 Total energy: -636.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.374323 (E_RNA) where: Base-Base interactions energy: -477.670 where: short stacking energy: -184.434 Base-Backbone interact. energy: -0.001 local terms energy: -158.703451 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -632.344334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.344334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.429427 (E_RNA) where: Base-Base interactions energy: -479.079 where: short stacking energy: -184.786 Base-Backbone interact. energy: -0.001 local terms energy: -153.645204 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -626.768531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.768531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.818461 (E_RNA) where: Base-Base interactions energy: -473.358 where: short stacking energy: -178.972 Base-Backbone interact. energy: -0.125 local terms energy: -153.335570 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.563 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -619.631207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.631207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.962284 (E_RNA) where: Base-Base interactions energy: -459.547 where: short stacking energy: -178.928 Base-Backbone interact. energy: -0.284 local terms energy: -160.131415 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.405 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -611.183390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.183390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.790262 (E_RNA) where: Base-Base interactions energy: -459.645 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.321 local terms energy: -151.824207 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -613.720327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.720327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.140909 (E_RNA) where: Base-Base interactions energy: -460.640 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.083 local terms energy: -153.418758 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -607.872275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.872275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936441 (E_RNA) where: Base-Base interactions energy: -458.420 where: short stacking energy: -179.351 Base-Backbone interact. energy: -0.163 local terms energy: -149.966783 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -590.762181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083599 (E_RNA) where: Base-Base interactions energy: -456.237 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.001 local terms energy: -134.845474 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -514.427529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.699668 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -143.987 Base-Backbone interact. energy: 0.216 local terms energy: -137.577136 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -644.464933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.464933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.585156 (E_RNA) where: Base-Base interactions energy: -484.320 where: short stacking energy: -186.250 Base-Backbone interact. energy: -0.000 local terms energy: -160.265029 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -635.059386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.059386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.355821 (E_RNA) where: Base-Base interactions energy: -479.503 where: short stacking energy: -186.408 Base-Backbone interact. energy: -0.001 local terms energy: -155.852552 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -632.006040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.006040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.239687 (E_RNA) where: Base-Base interactions energy: -469.989 where: short stacking energy: -183.726 Base-Backbone interact. energy: -0.165 local terms energy: -162.086441 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -629.833156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.833156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.097098 (E_RNA) where: Base-Base interactions energy: -470.106 where: short stacking energy: -177.342 Base-Backbone interact. energy: -0.378 local terms energy: -159.613075 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.581 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -621.391582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.391582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.562941 (E_RNA) where: Base-Base interactions energy: -463.261 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.000 local terms energy: -158.301504 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -623.099876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.099876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.240817 (E_RNA) where: Base-Base interactions energy: -468.758 where: short stacking energy: -179.002 Base-Backbone interact. energy: -0.279 local terms energy: -154.204024 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.722 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -606.753155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556628 (E_RNA) where: Base-Base interactions energy: -455.563 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.157 local terms energy: -151.836554 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -48.837 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: 297 Temperature: 1.250000 Total energy: -599.368770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863175 (E_RNA) where: Base-Base interactions energy: -449.289 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.001 local terms energy: -150.572779 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -592.642155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.642155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951769 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.001 local terms energy: -153.166226 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -508.955876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.955876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.892075 (E_RNA) where: Base-Base interactions energy: -400.277 where: short stacking energy: -147.328 Base-Backbone interact. energy: 1.651 local terms energy: -115.591321 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -640.769532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.769532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.171212 (E_RNA) where: Base-Base interactions energy: -477.412 where: short stacking energy: -188.696 Base-Backbone interact. energy: -0.156 local terms energy: -163.603361 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -636.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.860610 (E_RNA) where: Base-Base interactions energy: -469.498 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.001 local terms energy: -167.360994 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -632.201603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.201603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.497919 (E_RNA) where: Base-Base interactions energy: -470.008 where: short stacking energy: -183.667 Base-Backbone interact. energy: -0.001 local terms energy: -162.488848 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -47.786 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -625.068160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.068160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.308237 (E_RNA) where: Base-Base interactions energy: -466.046 where: short stacking energy: -176.529 Base-Backbone interact. energy: -0.765 local terms energy: -158.689603 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -619.625653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.625653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.961141 (E_RNA) where: Base-Base interactions energy: -463.791 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.124 local terms energy: -156.046026 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.910 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -601.654974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.654974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955261 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.002 local terms energy: -154.319431 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -611.537892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.537892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971182 (E_RNA) where: Base-Base interactions energy: -460.239 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.012 local terms energy: -151.720824 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.679 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: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -607.411573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.411573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.069955 (E_RNA) where: Base-Base interactions energy: -461.464 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.001 local terms energy: -147.048469 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -592.889046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304687 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -165.802 Base-Backbone interact. energy: 1.038 local terms energy: -146.562223 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -520.973659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.973659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446031 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -147.816 Base-Backbone interact. energy: 2.500 local terms energy: -113.597350 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -643.854656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.854656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.956706 (E_RNA) where: Base-Base interactions energy: -479.698 where: short stacking energy: -181.968 Base-Backbone interact. energy: -0.587 local terms energy: -163.671977 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.172 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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -641.149602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.149602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.420168 (E_RNA) where: Base-Base interactions energy: -482.210 where: short stacking energy: -188.346 Base-Backbone interact. energy: -0.001 local terms energy: -159.209074 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -641.090072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.090072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.625429 (E_RNA) where: Base-Base interactions energy: -475.528 where: short stacking energy: -183.882 Base-Backbone interact. energy: -0.002 local terms energy: -166.096093 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -617.268895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.268895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.383750 (E_RNA) where: Base-Base interactions energy: -464.601 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.000 local terms energy: -152.782362 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -640.193202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.193202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.330395 (E_RNA) where: Base-Base interactions energy: -478.956 where: short stacking energy: -181.345 Base-Backbone interact. energy: -0.174 local terms energy: -161.264423 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -611.664265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.664265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.203336 (E_RNA) where: Base-Base interactions energy: -462.469 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.239 local terms energy: -149.495125 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -615.519667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.519667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.771851 (E_RNA) where: Base-Base interactions energy: -455.056 where: short stacking energy: -176.515 Base-Backbone interact. energy: -0.004 local terms energy: -160.738108 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -594.777982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039581 (E_RNA) where: Base-Base interactions energy: -450.897 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.002 local terms energy: -144.140995 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -582.455828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.455828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282149 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.496 local terms energy: -139.483252 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -526.963508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.963508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.338831 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -154.071 Base-Backbone interact. energy: -1.507 local terms energy: -124.703321 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -651.666889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.666889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.751364 (E_RNA) where: Base-Base interactions energy: -478.088 where: short stacking energy: -185.629 Base-Backbone interact. energy: -0.197 local terms energy: -173.466167 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -638.159804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.159804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.241148 (E_RNA) where: Base-Base interactions energy: -479.549 where: short stacking energy: -184.635 Base-Backbone interact. energy: -0.065 local terms energy: -158.627945 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.164 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -634.064536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.064536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.157814 (E_RNA) where: Base-Base interactions energy: -475.351 where: short stacking energy: -180.203 Base-Backbone interact. energy: -0.003 local terms energy: -158.803156 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.472 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -621.342219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.342219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.680095 (E_RNA) where: Base-Base interactions energy: -461.988 where: short stacking energy: -179.687 Base-Backbone interact. energy: -0.001 local terms energy: -159.691438 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.052 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: 300 Temperature: 1.100000 Total energy: -610.528227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.528227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.859085 (E_RNA) where: Base-Base interactions energy: -460.593 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.290 local terms energy: -151.020391 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -610.403015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.403015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.872096 (E_RNA) where: Base-Base interactions energy: -462.057 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.127 local terms energy: -148.688905 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -606.467631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896088 (E_RNA) where: Base-Base interactions energy: -463.962 where: short stacking energy: -178.262 Base-Backbone interact. energy: -0.000 local terms energy: -142.934163 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -609.838307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.838307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.727368 (E_RNA) where: Base-Base interactions energy: -454.912 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.002 local terms energy: -156.798784 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -581.965712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.965712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581119 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.003 local terms energy: -144.694952 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -514.335455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.335455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312315 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -146.631 Base-Backbone interact. energy: 0.875 local terms energy: -115.550248 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -650.110621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.110621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.184419 (E_RNA) where: Base-Base interactions energy: -476.433 where: short stacking energy: -183.838 Base-Backbone interact. energy: -0.573 local terms energy: -173.178376 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.923 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: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -638.999556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.999556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.369723 (E_RNA) where: Base-Base interactions energy: -475.923 where: short stacking energy: -182.182 Base-Backbone interact. energy: -0.042 local terms energy: -163.404798 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -51.506 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -631.461173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.461173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.516212 (E_RNA) where: Base-Base interactions energy: -470.821 where: short stacking energy: -179.169 Base-Backbone interact. energy: -0.002 local terms energy: -160.693662 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -49.489 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -630.573736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.573736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.026504 (E_RNA) where: Base-Base interactions energy: -475.114 where: short stacking energy: -183.108 Base-Backbone interact. energy: -0.001 local terms energy: -155.910958 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -49.250 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -614.537094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.537094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.685935 (E_RNA) where: Base-Base interactions energy: -461.381 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.321 local terms energy: -152.983738 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -620.381211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.381211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.742050 (E_RNA) where: Base-Base interactions energy: -470.123 where: short stacking energy: -180.846 Base-Backbone interact. energy: -0.044 local terms energy: -150.811697 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -605.740001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.740001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.865601 (E_RNA) where: Base-Base interactions energy: -458.283 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.002 local terms energy: -147.580625 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -591.072851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459426 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.001 local terms energy: -149.257696 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -608.729547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.729547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.032530 (E_RNA) where: Base-Base interactions energy: -458.402 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.280 local terms energy: -151.118441 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -521.720321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.027167 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -142.755 Base-Backbone interact. energy: -1.663 local terms energy: -131.344253 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -650.766786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.766786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.892912 (E_RNA) where: Base-Base interactions energy: -484.870 where: short stacking energy: -184.259 Base-Backbone interact. energy: -0.002 local terms energy: -166.020772 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -650.373458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.373458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.534704 (E_RNA) where: Base-Base interactions energy: -483.839 where: short stacking energy: -187.922 Base-Backbone interact. energy: -0.000 local terms energy: -166.695359 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -623.760122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.760122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.104672 (E_RNA) where: Base-Base interactions energy: -465.942 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.000 local terms energy: -158.162236 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -631.843989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.843989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.166399 (E_RNA) where: Base-Base interactions energy: -485.173 where: short stacking energy: -184.422 Base-Backbone interact. energy: -0.008 local terms energy: -146.985684 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -51.047 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -605.724185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.842327 (E_RNA) where: Base-Base interactions energy: -456.112 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.005 local terms energy: -149.725696 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -616.188281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.188281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508577 (E_RNA) where: Base-Base interactions energy: -467.675 where: short stacking energy: -183.671 Base-Backbone interact. energy: -0.239 local terms energy: -148.702811 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.320 (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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -595.384085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047985 (E_RNA) where: Base-Base interactions energy: -461.565 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.042 local terms energy: -135.678071 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -604.435172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904740 (E_RNA) where: Base-Base interactions energy: -456.205 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.550 local terms energy: -148.149496 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.033 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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -598.131226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.131226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685621 (E_RNA) where: Base-Base interactions energy: -451.958 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.744 local terms energy: -146.026001 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -510.324419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.324419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.875681 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.645 local terms energy: -128.306259 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -646.446500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.446500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.601743 (E_RNA) where: Base-Base interactions energy: -477.047 where: short stacking energy: -182.147 Base-Backbone interact. energy: -0.160 local terms energy: -169.394845 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -649.339084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.339084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.501289 (E_RNA) where: Base-Base interactions energy: -481.165 where: short stacking energy: -186.540 Base-Backbone interact. energy: -0.000 local terms energy: -168.336049 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.162 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -632.366526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.366526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.411392 (E_RNA) where: Base-Base interactions energy: -474.581 where: short stacking energy: -179.631 Base-Backbone interact. energy: -0.123 local terms energy: -157.707428 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.878 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: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -620.105809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.105809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.214242 (E_RNA) where: Base-Base interactions energy: -472.627 where: short stacking energy: -179.731 Base-Backbone interact. energy: -0.041 local terms energy: -147.545714 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -625.135474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.135474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.534120 (E_RNA) where: Base-Base interactions energy: -473.105 where: short stacking energy: -179.263 Base-Backbone interact. energy: -0.003 local terms energy: -152.426638 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -607.836301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.836301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.233761 (E_RNA) where: Base-Base interactions energy: -459.968 where: short stacking energy: -182.774 Base-Backbone interact. energy: -0.001 local terms energy: -149.906784 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -600.235431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.885196 (E_RNA) where: Base-Base interactions energy: -451.830 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.004 local terms energy: -149.050836 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -594.668408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035336 (E_RNA) where: Base-Base interactions energy: -457.680 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.174 local terms energy: -137.182187 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -47.223 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: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -593.130240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.130240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729779 (E_RNA) where: Base-Base interactions energy: -449.149 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.231 local terms energy: -144.350256 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -47.724 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -512.822797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.822797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404564 (E_RNA) where: Base-Base interactions energy: -393.185 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.594 local terms energy: -120.625845 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -34.109 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: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -643.820757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.820757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.069827 (E_RNA) where: Base-Base interactions energy: -480.857 where: short stacking energy: -186.135 Base-Backbone interact. energy: -0.000 local terms energy: -163.212794 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -645.367932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.367932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.431654 (E_RNA) where: Base-Base interactions energy: -480.884 where: short stacking energy: -183.801 Base-Backbone interact. energy: -0.156 local terms energy: -164.391551 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -49.917 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -619.582548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.582548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.747340 (E_RNA) where: Base-Base interactions energy: -473.233 where: short stacking energy: -180.680 Base-Backbone interact. energy: -0.594 local terms energy: -145.920254 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -632.632090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.632090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.205359 (E_RNA) where: Base-Base interactions energy: -471.358 where: short stacking energy: -181.398 Base-Backbone interact. energy: -0.001 local terms energy: -161.846422 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -617.678716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.678716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.908460 (E_RNA) where: Base-Base interactions energy: -467.802 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.001 local terms energy: -150.191819 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -600.714310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.438873 (E_RNA) where: Base-Base interactions energy: -453.643 where: short stacking energy: -176.030 Base-Backbone interact. energy: -0.002 local terms energy: -147.794037 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.436 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -602.884748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291398 (E_RNA) where: Base-Base interactions energy: -452.695 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.363 local terms energy: -150.233280 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -600.656919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859553 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -173.633 Base-Backbone interact. energy: 1.086 local terms energy: -150.367475 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -592.930367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.208850 (E_RNA) where: Base-Base interactions energy: -446.809 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.017 local terms energy: -146.979776 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -510.890711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.890711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622939 (E_RNA) where: Base-Base interactions energy: -399.935 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.155 local terms energy: -114.532002 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -651.698631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.698631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.810291 (E_RNA) where: Base-Base interactions energy: -484.834 where: short stacking energy: -185.870 Base-Backbone interact. energy: -0.002 local terms energy: -166.973926 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -632.018066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.018066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.260759 (E_RNA) where: Base-Base interactions energy: -474.364 where: short stacking energy: -178.174 Base-Backbone interact. energy: -0.043 local terms energy: -157.853477 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -633.549645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.549645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.672108 (E_RNA) where: Base-Base interactions energy: -475.316 where: short stacking energy: -186.274 Base-Backbone interact. energy: -0.049 local terms energy: -158.307296 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.511 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -627.815707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.944117 (E_RNA) where: Base-Base interactions energy: -468.466 where: short stacking energy: -177.978 Base-Backbone interact. energy: -0.012 local terms energy: -159.466015 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.826 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: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -619.237123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.237123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.510469 (E_RNA) where: Base-Base interactions energy: -464.814 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.042 local terms energy: -154.654202 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -611.298082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.298082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.630540 (E_RNA) where: Base-Base interactions energy: -452.066 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.591 local terms energy: -158.973233 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -600.444707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716151 (E_RNA) where: Base-Base interactions energy: -455.516 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.435 local terms energy: -144.765026 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -602.917168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.917168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209480 (E_RNA) where: Base-Base interactions energy: -458.658 where: short stacking energy: -178.340 Base-Backbone interact. energy: -0.259 local terms energy: -144.425264 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -600.727497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.727497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.171333 (E_RNA) where: Base-Base interactions energy: -450.316 where: short stacking energy: -174.175 Base-Backbone interact. energy: -0.174 local terms energy: -150.680870 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -46.959 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -522.348829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.348829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915949 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -140.698 Base-Backbone interact. energy: 2.587 local terms energy: -138.805328 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -641.499699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.499699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.546878 (E_RNA) where: Base-Base interactions energy: -485.387 where: short stacking energy: -186.823 Base-Backbone interact. energy: -0.772 local terms energy: -155.388053 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -642.632214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.632214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.709278 (E_RNA) where: Base-Base interactions energy: -476.598 where: short stacking energy: -183.120 Base-Backbone interact. energy: -0.001 local terms energy: -166.111000 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -632.958796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.958796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.054879 (E_RNA) where: Base-Base interactions energy: -472.705 where: short stacking energy: -178.328 Base-Backbone interact. energy: -0.006 local terms energy: -160.343059 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -627.324535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.324535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.399242 (E_RNA) where: Base-Base interactions energy: -466.697 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.701236 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -607.310481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.310481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.543762 (E_RNA) where: Base-Base interactions energy: -453.885 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.001 local terms energy: -153.657702 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -623.787806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.787806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.122298 (E_RNA) where: Base-Base interactions energy: -466.038 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.438 local terms energy: -157.646521 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -598.680839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915708 (E_RNA) where: Base-Base interactions energy: -447.946 where: short stacking energy: -176.468 Base-Backbone interact. energy: -0.409 local terms energy: -150.560126 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -606.336030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445632 (E_RNA) where: Base-Base interactions energy: -464.751 where: short stacking energy: -180.529 Base-Backbone interact. energy: -0.576 local terms energy: -141.117923 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -51.421 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -593.235453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361218 (E_RNA) where: Base-Base interactions energy: -463.039 where: short stacking energy: -179.593 Base-Backbone interact. energy: -0.363 local terms energy: -129.958670 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -46.034 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: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -524.698194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.698194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203112 (E_RNA) where: Base-Base interactions energy: -401.587 where: short stacking energy: -146.933 Base-Backbone interact. energy: 3.309 local terms energy: -131.079016 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -636.623051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.623051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.942158 (E_RNA) where: Base-Base interactions energy: -477.068 where: short stacking energy: -183.865 Base-Backbone interact. energy: -0.001 local terms energy: -159.872907 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -644.072529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.072529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.326375 (E_RNA) where: Base-Base interactions energy: -478.973 where: short stacking energy: -181.330 Base-Backbone interact. energy: -0.165 local terms energy: -165.188500 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.047 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -632.009828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.009828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.140873 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -180.824 Base-Backbone interact. energy: -0.000 local terms energy: -156.984436 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -624.705839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.705839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.809715 (E_RNA) where: Base-Base interactions energy: -475.255 where: short stacking energy: -178.038 Base-Backbone interact. energy: -0.293 local terms energy: -149.261505 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -47.920 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -614.889122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.889122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.175379 (E_RNA) where: Base-Base interactions energy: -469.788 where: short stacking energy: -179.330 Base-Backbone interact. energy: -0.395 local terms energy: -144.991842 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -46.847 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -618.815837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.815837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.895785 (E_RNA) where: Base-Base interactions energy: -464.675 where: short stacking energy: -177.909 Base-Backbone interact. energy: -0.242 local terms energy: -154.773915 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -597.994192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.994192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848280 (E_RNA) where: Base-Base interactions energy: -455.512 where: short stacking energy: -175.097 Base-Backbone interact. energy: -0.002 local terms energy: -145.363808 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -591.906149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.906149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.562641 (E_RNA) where: Base-Base interactions energy: -450.681 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.726 local terms energy: -141.155429 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -600.292950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643557 (E_RNA) where: Base-Base interactions energy: -449.623 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.002 local terms energy: -151.018401 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -46.530 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: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -529.457106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.457106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.468859 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -148.820 Base-Backbone interact. energy: 1.397 local terms energy: -124.395802 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -640.145586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.145586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.462550 (E_RNA) where: Base-Base interactions energy: -483.986 where: short stacking energy: -183.108 Base-Backbone interact. energy: -0.042 local terms energy: -156.434688 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -640.641280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.641280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.008443 (E_RNA) where: Base-Base interactions energy: -476.545 where: short stacking energy: -183.428 Base-Backbone interact. energy: -0.291 local terms energy: -164.172405 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -634.130064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.130064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.276501 (E_RNA) where: Base-Base interactions energy: -471.064 where: short stacking energy: -178.158 Base-Backbone interact. energy: -0.239 local terms energy: -162.973476 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -47.949 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -623.283439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.283439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.332445 (E_RNA) where: Base-Base interactions energy: -471.602 where: short stacking energy: -181.581 Base-Backbone interact. energy: -0.006 local terms energy: -151.724211 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -48.929 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: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -620.381539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.381539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.669173 (E_RNA) where: Base-Base interactions energy: -471.521 where: short stacking energy: -180.500 Base-Backbone interact. energy: -0.004 local terms energy: -149.144386 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -612.103489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.103489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.273114 (E_RNA) where: Base-Base interactions energy: -453.758 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.000 local terms energy: -158.514969 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -606.241892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.005730 (E_RNA) where: Base-Base interactions energy: -449.332 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.456 local terms energy: -157.218326 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -605.919538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.919538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.176000 (E_RNA) where: Base-Base interactions energy: -450.191 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.000 local terms energy: -155.984273 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -594.264893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408967 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.228 local terms energy: -152.196144 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -526.963740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.963740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.547321 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -152.060 Base-Backbone interact. energy: 3.160 local terms energy: -120.948009 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -651.540169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.540169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.726043 (E_RNA) where: Base-Base interactions energy: -478.930 where: short stacking energy: -183.974 Base-Backbone interact. energy: -0.001 local terms energy: -172.795243 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -639.056789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.056789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.113629 (E_RNA) where: Base-Base interactions energy: -475.205 where: short stacking energy: -182.757 Base-Backbone interact. energy: -0.082 local terms energy: -163.826477 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -620.520627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.520627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.850607 (E_RNA) where: Base-Base interactions energy: -465.290 where: short stacking energy: -177.292 Base-Backbone interact. energy: -0.122 local terms energy: -155.438637 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -625.880498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.880498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.986395 (E_RNA) where: Base-Base interactions energy: -466.171 where: short stacking energy: -177.031 Base-Backbone interact. energy: -0.000 local terms energy: -159.814800 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -606.047176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312694 (E_RNA) where: Base-Base interactions energy: -448.449 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.002 local terms energy: -157.861260 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -48.835 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -609.070435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307314 (E_RNA) where: Base-Base interactions energy: -462.444 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.008 local terms energy: -146.855025 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -604.435794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878188 (E_RNA) where: Base-Base interactions energy: -451.440 where: short stacking energy: -174.947 Base-Backbone interact. energy: -0.726 local terms energy: -152.712666 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -50.744 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -608.682617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.682617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838884 (E_RNA) where: Base-Base interactions energy: -457.425 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.001 local terms energy: -151.412821 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.455 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -596.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896235 (E_RNA) where: Base-Base interactions energy: -453.986 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.697 local terms energy: -143.608369 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -540.969302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.969302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.418916 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -150.134 Base-Backbone interact. energy: 3.161 local terms energy: -131.689316 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -41.076 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: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -643.845859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.845859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.525227 (E_RNA) where: Base-Base interactions energy: -481.169 where: short stacking energy: -184.268 Base-Backbone interact. energy: -0.123 local terms energy: -163.233375 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -50.120 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -641.575194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.575194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.732739 (E_RNA) where: Base-Base interactions energy: -478.336 where: short stacking energy: -185.110 Base-Backbone interact. energy: -0.003 local terms energy: -163.394098 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -639.076622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.076622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.262846 (E_RNA) where: Base-Base interactions energy: -479.783 where: short stacking energy: -184.497 Base-Backbone interact. energy: -0.002 local terms energy: -159.484917 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -624.783039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.783039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.914987 (E_RNA) where: Base-Base interactions energy: -470.240 where: short stacking energy: -181.727 Base-Backbone interact. energy: -0.042 local terms energy: -154.633088 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -613.009275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.009275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.737333 (E_RNA) where: Base-Base interactions energy: -460.685 where: short stacking energy: -183.364 Base-Backbone interact. energy: -0.001 local terms energy: -153.052177 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -609.746400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.746400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.009355 (E_RNA) where: Base-Base interactions energy: -467.257 where: short stacking energy: -178.596 Base-Backbone interact. energy: -0.002 local terms energy: -142.749971 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -612.181737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.181737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.451987 (E_RNA) where: Base-Base interactions energy: -462.790 where: short stacking energy: -177.658 Base-Backbone interact. energy: -0.000 local terms energy: -149.661081 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -47.881 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: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -600.311745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955512 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.001 local terms energy: -143.847033 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -595.975300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.975300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179140 (E_RNA) where: Base-Base interactions energy: -453.830 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.001 local terms energy: -143.507322 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -519.447134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.447134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142839 (E_RNA) where: Base-Base interactions energy: -385.030 where: short stacking energy: -139.360 Base-Backbone interact. energy: 0.634 local terms energy: -136.747055 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -36.541 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -640.955927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.955927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.165071 (E_RNA) where: Base-Base interactions energy: -471.923 where: short stacking energy: -182.267 Base-Backbone interact. energy: -0.001 local terms energy: -169.240972 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -49.991 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -640.969655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.969655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.008725 (E_RNA) where: Base-Base interactions energy: -480.928 where: short stacking energy: -186.703 Base-Backbone interact. energy: -0.123 local terms energy: -159.958015 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -632.551500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.551500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.068497 (E_RNA) where: Base-Base interactions energy: -473.838 where: short stacking energy: -183.163 Base-Backbone interact. energy: -0.042 local terms energy: -159.277723 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -625.090721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.090721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.159304 (E_RNA) where: Base-Base interactions energy: -474.567 where: short stacking energy: -176.584 Base-Backbone interact. energy: -0.731 local terms energy: -149.861213 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.174 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -617.196367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.196367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.582772 (E_RNA) where: Base-Base interactions energy: -457.578 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.172 local terms energy: -159.831967 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.391 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -616.455472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.455472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.690084 (E_RNA) where: Base-Base interactions energy: -462.933 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.326 local terms energy: -153.430857 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -610.400122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.908703 (E_RNA) where: Base-Base interactions energy: -455.494 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.000 local terms energy: -155.414239 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -599.341581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.341581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474740 (E_RNA) where: Base-Base interactions energy: -465.911 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.479 local terms energy: -133.084612 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -48.581 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: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -578.417420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.417420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505661 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.013 local terms energy: -144.677683 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -45.809 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -522.679064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.488861 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.538 local terms energy: -120.289691 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -645.114400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.114400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.162002 (E_RNA) where: Base-Base interactions energy: -474.926 where: short stacking energy: -180.975 Base-Backbone interact. energy: -0.001 local terms energy: -170.235068 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -644.503971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.503971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.745307 (E_RNA) where: Base-Base interactions energy: -475.280 where: short stacking energy: -183.507 Base-Backbone interact. energy: -0.290 local terms energy: -169.175629 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -642.179459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.179459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.584295 (E_RNA) where: Base-Base interactions energy: -483.337 where: short stacking energy: -181.381 Base-Backbone interact. energy: -0.001 local terms energy: -159.246616 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -626.684992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.684992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.915030 (E_RNA) where: Base-Base interactions energy: -468.303 where: short stacking energy: -174.929 Base-Backbone interact. energy: -1.031 local terms energy: -157.769337 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -616.440406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.440406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.818612 (E_RNA) where: Base-Base interactions energy: -457.928 where: short stacking energy: -174.744 Base-Backbone interact. energy: -0.000 local terms energy: -158.890524 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.000 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -615.945733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.945733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.355581 (E_RNA) where: Base-Base interactions energy: -460.269 where: short stacking energy: -178.944 Base-Backbone interact. energy: -0.002 local terms energy: -156.083959 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -599.593058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.593058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134611 (E_RNA) where: Base-Base interactions energy: -451.477 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.007 local terms energy: -148.650574 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -44.481 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: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -601.129360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760523 (E_RNA) where: Base-Base interactions energy: -448.311 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.074 local terms energy: -153.375728 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -578.632520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.632520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774952 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.008 local terms energy: -137.074647 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -47.781 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: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -527.594373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.594373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306053 (E_RNA) where: Base-Base interactions energy: -408.836 where: short stacking energy: -150.622 Base-Backbone interact. energy: 0.049 local terms energy: -122.519165 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -38.199 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: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -652.105307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.105307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.263812 (E_RNA) where: Base-Base interactions energy: -484.988 where: short stacking energy: -186.891 Base-Backbone interact. energy: -0.217 local terms energy: -167.059449 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -640.083833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.083833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.392216 (E_RNA) where: Base-Base interactions energy: -479.612 where: short stacking energy: -180.812 Base-Backbone interact. energy: -0.003 local terms energy: -160.777013 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -635.391550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.391550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.703467 (E_RNA) where: Base-Base interactions energy: -478.088 where: short stacking energy: -185.794 Base-Backbone interact. energy: -0.000 local terms energy: -157.615720 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.948 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: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -624.027943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.027943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.532597 (E_RNA) where: Base-Base interactions energy: -468.990 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.003 local terms energy: -157.284434 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -601.613379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.613379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877050 (E_RNA) where: Base-Base interactions energy: -452.514 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.162 local terms energy: -149.201484 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.896 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -605.723816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.723816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071984 (E_RNA) where: Base-Base interactions energy: -462.581 where: short stacking energy: -181.103 Base-Backbone interact. energy: -0.001 local terms energy: -143.489822 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -613.870697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.870697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.966507 (E_RNA) where: Base-Base interactions energy: -468.982 where: short stacking energy: -180.051 Base-Backbone interact. energy: -0.281 local terms energy: -144.702546 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.484 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: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -611.999114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.999114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.254135 (E_RNA) where: Base-Base interactions energy: -453.164 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.041 local terms energy: -159.049178 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -584.942982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223452 (E_RNA) where: Base-Base interactions energy: -444.805 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.790 local terms energy: -139.628491 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -45.734 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -539.621685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.621685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.197185 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.097 local terms energy: -131.266571 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.623 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: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -644.074947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.074947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.235376 (E_RNA) where: Base-Base interactions energy: -476.108 where: short stacking energy: -183.780 Base-Backbone interact. energy: -0.819 local terms energy: -167.309010 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -648.002495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.002495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.271979 (E_RNA) where: Base-Base interactions energy: -473.055 where: short stacking energy: -183.463 Base-Backbone interact. energy: -0.000 local terms energy: -175.216763 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -625.043508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.043508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.202949 (E_RNA) where: Base-Base interactions energy: -469.429 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.002 local terms energy: -155.772234 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -624.245354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.245354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.388650 (E_RNA) where: Base-Base interactions energy: -463.704 where: short stacking energy: -180.079 Base-Backbone interact. energy: -0.042 local terms energy: -160.642414 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -609.139534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.139534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.162418 (E_RNA) where: Base-Base interactions energy: -461.603 where: short stacking energy: -177.966 Base-Backbone interact. energy: -0.280 local terms energy: -147.279460 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -605.783616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.074667 (E_RNA) where: Base-Base interactions energy: -458.263 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.010 local terms energy: -147.802442 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -606.497958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.497958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.715120 (E_RNA) where: Base-Base interactions energy: -458.011 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.018 local terms energy: -148.685838 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -612.376695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.376695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.553007 (E_RNA) where: Base-Base interactions energy: -461.828 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.000 local terms energy: -150.724822 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -584.431852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749235 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.159 local terms energy: -136.128906 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -525.157246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.157246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.550737 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -143.639 Base-Backbone interact. energy: 0.519 local terms energy: -133.722128 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -640.353599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.353599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.480294 (E_RNA) where: Base-Base interactions energy: -478.057 where: short stacking energy: -183.281 Base-Backbone interact. energy: -0.005 local terms energy: -162.418573 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -633.466497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.466497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.467114 (E_RNA) where: Base-Base interactions energy: -474.182 where: short stacking energy: -181.553 Base-Backbone interact. energy: -0.000 local terms energy: -159.396490 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -638.424594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.424594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.734151 (E_RNA) where: Base-Base interactions energy: -477.038 where: short stacking energy: -184.148 Base-Backbone interact. energy: -0.001 local terms energy: -161.695430 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -623.394591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.394591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.631331 (E_RNA) where: Base-Base interactions energy: -469.986 where: short stacking energy: -179.723 Base-Backbone interact. energy: -0.395 local terms energy: -153.250707 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -51.146 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -612.785712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.785712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.035306 (E_RNA) where: Base-Base interactions energy: -468.217 where: short stacking energy: -178.292 Base-Backbone interact. energy: -0.006 local terms energy: -144.812077 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -621.548629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.548629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.550568 (E_RNA) where: Base-Base interactions energy: -472.578 where: short stacking energy: -178.659 Base-Backbone interact. energy: -0.216 local terms energy: -148.756472 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -596.796332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458905 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.008 local terms energy: -159.770198 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -596.400714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510843 (E_RNA) where: Base-Base interactions energy: -452.922 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.064 local terms energy: -143.525013 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.065 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -595.039300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280891 (E_RNA) where: Base-Base interactions energy: -465.807 where: short stacking energy: -176.225 Base-Backbone interact. energy: -0.011 local terms energy: -129.463473 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -47.275 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -527.327043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.327043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.357623 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -145.344 Base-Backbone interact. energy: 0.683 local terms energy: -132.692406 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -642.362794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.362794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.578837 (E_RNA) where: Base-Base interactions energy: -485.111 where: short stacking energy: -187.777 Base-Backbone interact. energy: -0.001 local terms energy: -160.050303 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -637.744257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.266012 (E_RNA) where: Base-Base interactions energy: -475.448 where: short stacking energy: -184.038 Base-Backbone interact. energy: -0.002 local terms energy: -162.815588 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -636.102779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.102779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.308147 (E_RNA) where: Base-Base interactions energy: -473.796 where: short stacking energy: -181.725 Base-Backbone interact. energy: -0.284 local terms energy: -162.227990 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.549 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -624.405802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.405802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.764444 (E_RNA) where: Base-Base interactions energy: -464.062 where: short stacking energy: -175.705 Base-Backbone interact. energy: -0.158 local terms energy: -160.544051 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -51.544 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -619.549618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.549618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.722198 (E_RNA) where: Base-Base interactions energy: -466.667 where: short stacking energy: -178.161 Base-Backbone interact. energy: -0.123 local terms energy: -152.932246 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -609.804265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.169857 (E_RNA) where: Base-Base interactions energy: -464.616 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.003 local terms energy: -145.550866 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -590.787170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233649 (E_RNA) where: Base-Base interactions energy: -445.619 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.656 local terms energy: -144.958273 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -592.697298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.697298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929354 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.340 local terms energy: -150.301772 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -48.388 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -601.430740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692567 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.003 local terms energy: -156.697137 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -528.750239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.028272 (E_RNA) where: Base-Base interactions energy: -406.923 where: short stacking energy: -147.448 Base-Backbone interact. energy: 4.067 local terms energy: -127.171811 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -643.575195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.575195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.888135 (E_RNA) where: Base-Base interactions energy: -472.535 where: short stacking energy: -181.658 Base-Backbone interact. energy: -0.122 local terms energy: -171.231583 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.951 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: 317 Temperature: 0.950000 Total energy: -636.498892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.498892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.653208 (E_RNA) where: Base-Base interactions energy: -477.767 where: short stacking energy: -181.912 Base-Backbone interact. energy: -0.163 local terms energy: -158.722937 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -632.509134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.509134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.896172 (E_RNA) where: Base-Base interactions energy: -473.456 where: short stacking energy: -182.300 Base-Backbone interact. energy: -0.061 local terms energy: -159.378907 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -630.193520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.193520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.479458 (E_RNA) where: Base-Base interactions energy: -471.025 where: short stacking energy: -179.324 Base-Backbone interact. energy: -0.004 local terms energy: -159.450494 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -622.557147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.557147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.878800 (E_RNA) where: Base-Base interactions energy: -469.892 where: short stacking energy: -179.786 Base-Backbone interact. energy: -0.001 local terms energy: -152.985730 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -600.180623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421739 (E_RNA) where: Base-Base interactions energy: -462.719 where: short stacking energy: -179.337 Base-Backbone interact. energy: -0.132 local terms energy: -137.570480 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.996 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -608.675346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.982285 (E_RNA) where: Base-Base interactions energy: -459.524 where: short stacking energy: -177.166 Base-Backbone interact. energy: -0.025 local terms energy: -149.433568 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -586.213131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.213131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618494 (E_RNA) where: Base-Base interactions energy: -446.230 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.338 local terms energy: -140.050470 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -599.764510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053408 (E_RNA) where: Base-Base interactions energy: -449.544 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.063 local terms energy: -150.446187 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -530.910308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.910308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.298195 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.781 local terms energy: -140.628144 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -36.367 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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -650.772933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.772933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.048174 (E_RNA) where: Base-Base interactions energy: -481.107 where: short stacking energy: -186.154 Base-Backbone interact. energy: -0.122 local terms energy: -169.819438 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -642.524634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.524634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.736685 (E_RNA) where: Base-Base interactions energy: -479.515 where: short stacking energy: -184.564 Base-Backbone interact. energy: -0.485 local terms energy: -162.736960 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.787 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -633.093033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.093033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.165404 (E_RNA) where: Base-Base interactions energy: -480.650 where: short stacking energy: -185.609 Base-Backbone interact. energy: -0.020 local terms energy: -152.495662 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -629.569854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.569854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.000795 (E_RNA) where: Base-Base interactions energy: -473.462 where: short stacking energy: -185.753 Base-Backbone interact. energy: -0.001 local terms energy: -156.537662 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -616.263300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.263300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.531522 (E_RNA) where: Base-Base interactions energy: -460.618 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.002 local terms energy: -155.911375 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.493 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -590.771315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.286236 (E_RNA) where: Base-Base interactions energy: -450.409 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.004 local terms energy: -140.873067 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -602.679855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.679855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150593 (E_RNA) where: Base-Base interactions energy: -460.463 where: short stacking energy: -177.666 Base-Backbone interact. energy: -0.334 local terms energy: -142.353610 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.904 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -587.313901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.313901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799369 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.420 local terms energy: -137.092682 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -49.687 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: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -541.950387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.950387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.446878 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -153.865 Base-Backbone interact. energy: 0.731 local terms energy: -140.930817 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -587.439812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.876074 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.289 local terms energy: -151.245886 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -653.696039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.696039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.826576 (E_RNA) where: Base-Base interactions energy: -486.439 where: short stacking energy: -190.021 Base-Backbone interact. energy: -0.001 local terms energy: -167.386779 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -641.439261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.439261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.754584 (E_RNA) where: Base-Base interactions energy: -479.828 where: short stacking energy: -183.368 Base-Backbone interact. energy: -0.041 local terms energy: -161.885173 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -49.269 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -635.183234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.183234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.249843 (E_RNA) where: Base-Base interactions energy: -483.614 where: short stacking energy: -183.861 Base-Backbone interact. energy: -0.006 local terms energy: -151.630208 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -629.339407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.339407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.575979 (E_RNA) where: Base-Base interactions energy: -471.786 where: short stacking energy: -180.917 Base-Backbone interact. energy: -0.156 local terms energy: -157.634074 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -618.658525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.658525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.099760 (E_RNA) where: Base-Base interactions energy: -471.510 where: short stacking energy: -178.926 Base-Backbone interact. energy: -0.001 local terms energy: -147.588725 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.056 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -609.665400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.010176 (E_RNA) where: Base-Base interactions energy: -454.125 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.576 local terms energy: -155.309575 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -611.829501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.829501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.081155 (E_RNA) where: Base-Base interactions energy: -464.081 where: short stacking energy: -180.659 Base-Backbone interact. energy: -0.041 local terms energy: -148.362795 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -597.783658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.783658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191955 (E_RNA) where: Base-Base interactions energy: -445.771 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.007 local terms energy: -152.414458 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -532.655715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.655715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.060358 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.966 local terms energy: -134.172382 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -594.031077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453626 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.003 local terms energy: -145.702908 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -47.739 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: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -645.710819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.710819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.012715 (E_RNA) where: Base-Base interactions energy: -485.658 where: short stacking energy: -188.149 Base-Backbone interact. energy: -0.001 local terms energy: -160.354171 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.246 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: 320 Temperature: 0.950000 Total energy: -632.086028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.086028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.249849 (E_RNA) where: Base-Base interactions energy: -474.605 where: short stacking energy: -182.983 Base-Backbone interact. energy: -0.001 local terms energy: -157.644545 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -632.116196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.116196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.347637 (E_RNA) where: Base-Base interactions energy: -469.906 where: short stacking energy: -178.284 Base-Backbone interact. energy: 0.179 local terms energy: -162.621222 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -48.624 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -626.532744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.532744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.823645 (E_RNA) where: Base-Base interactions energy: -462.745 where: short stacking energy: -178.012 Base-Backbone interact. energy: -0.001 local terms energy: -164.077796 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -614.960120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.960120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.085387 (E_RNA) where: Base-Base interactions energy: -470.955 where: short stacking energy: -179.552 Base-Backbone interact. energy: -0.000 local terms energy: -144.129625 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -617.107078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.107078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.464804 (E_RNA) where: Base-Base interactions energy: -471.635 where: short stacking energy: -182.760 Base-Backbone interact. energy: -0.002 local terms energy: -145.828243 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.048 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: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -608.157562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.157562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.881473 (E_RNA) where: Base-Base interactions energy: -451.441 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.003 local terms energy: -157.436829 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.828 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -587.836238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292613 (E_RNA) where: Base-Base interactions energy: -449.001 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.024 local terms energy: -139.268186 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -584.205291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595061 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.122 local terms energy: -140.177682 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -533.412773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.412773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.249119 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.611 local terms energy: -125.800234 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -641.689269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.689269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.814565 (E_RNA) where: Base-Base interactions energy: -475.387 where: short stacking energy: -180.763 Base-Backbone interact. energy: -0.041 local terms energy: -166.386877 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -629.059479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.059479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.238008 (E_RNA) where: Base-Base interactions energy: -473.871 where: short stacking energy: -180.208 Base-Backbone interact. energy: -0.244 local terms energy: -155.122178 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -50.773 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -639.164711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.164711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.429298 (E_RNA) where: Base-Base interactions energy: -470.448 where: short stacking energy: -185.663 Base-Backbone interact. energy: -0.075 local terms energy: -168.906594 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -635.778420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.778420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.938263 (E_RNA) where: Base-Base interactions energy: -471.225 where: short stacking energy: -177.931 Base-Backbone interact. energy: -0.213 local terms energy: -164.499772 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -620.208657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.208657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.330140 (E_RNA) where: Base-Base interactions energy: -481.446 where: short stacking energy: -185.170 Base-Backbone interact. energy: -0.001 local terms energy: -138.883697 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.734 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: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -607.420141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.420141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593949 (E_RNA) where: Base-Base interactions energy: -457.473 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.034 local terms energy: -150.087522 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -616.792854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.792854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.934054 (E_RNA) where: Base-Base interactions energy: -461.912 where: short stacking energy: -176.986 Base-Backbone interact. energy: -0.003 local terms energy: -155.019522 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -592.806921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368369 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.448 local terms energy: -149.687374 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -581.442513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.854135 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.001 local terms energy: -135.223915 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -531.962076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.962076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.296939 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.564 local terms energy: -129.594408 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 5.335 (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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -642.270146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.270146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.497530 (E_RNA) where: Base-Base interactions energy: -482.963 where: short stacking energy: -183.321 Base-Backbone interact. energy: -0.042 local terms energy: -159.493046 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -630.468188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.468188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.932584 (E_RNA) where: Base-Base interactions energy: -471.436 where: short stacking energy: -181.273 Base-Backbone interact. energy: -0.000 local terms energy: -159.496142 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -628.297241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.297241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.501415 (E_RNA) where: Base-Base interactions energy: -470.320 where: short stacking energy: -178.704 Base-Backbone interact. energy: -0.036 local terms energy: -158.145225 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -630.494592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.494592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.870296 (E_RNA) where: Base-Base interactions energy: -468.222 where: short stacking energy: -178.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.648056 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.830 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -618.839812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.839812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.151066 (E_RNA) where: Base-Base interactions energy: -463.252 where: short stacking energy: -176.673 Base-Backbone interact. energy: -0.006 local terms energy: -155.893110 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -614.341022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.341022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.552739 (E_RNA) where: Base-Base interactions energy: -462.898 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.000 local terms energy: -151.654067 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -48.707 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -616.876085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.876085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.362946 (E_RNA) where: Base-Base interactions energy: -467.414 where: short stacking energy: -179.532 Base-Backbone interact. energy: -0.574 local terms energy: -153.537554 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -598.044850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283850 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -153.809943 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -51.480 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -588.883647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.883647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.192429 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.001 local terms energy: -151.045704 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -45.989 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -529.782548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.819722 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -143.168 Base-Backbone interact. energy: -1.097 local terms energy: -129.530625 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -639.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.616859 (E_RNA) where: Base-Base interactions energy: -477.474 where: short stacking energy: -179.275 Base-Backbone interact. energy: -0.002 local terms energy: -162.141661 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -629.270467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.270467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.440226 (E_RNA) where: Base-Base interactions energy: -471.479 where: short stacking energy: -175.277 Base-Backbone interact. energy: -0.005 local terms energy: -157.956890 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -47.643 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -626.748708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.748708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.944081 (E_RNA) where: Base-Base interactions energy: -467.145 where: short stacking energy: -180.981 Base-Backbone interact. energy: -0.003 local terms energy: -159.795667 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -624.571967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.571967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.831155 (E_RNA) where: Base-Base interactions energy: -461.188 where: short stacking energy: -178.076 Base-Backbone interact. energy: -0.321 local terms energy: -163.322406 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -49.523 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -627.044139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.044139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.091006 (E_RNA) where: Base-Base interactions energy: -472.212 where: short stacking energy: -180.155 Base-Backbone interact. energy: -0.000 local terms energy: -154.878971 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.912 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -614.576208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.576208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.877069 (E_RNA) where: Base-Base interactions energy: -467.402 where: short stacking energy: -179.526 Base-Backbone interact. energy: -0.041 local terms energy: -147.433877 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -607.132551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.539057 (E_RNA) where: Base-Base interactions energy: -454.899 where: short stacking energy: -175.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.639029 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -595.535508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581977 (E_RNA) where: Base-Base interactions energy: -442.316 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.003 local terms energy: -156.774628 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -587.344974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845516 (E_RNA) where: Base-Base interactions energy: -453.360 where: short stacking energy: -180.583 Base-Backbone interact. energy: -0.534 local terms energy: -133.950912 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -552.200505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673023 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -149.612 Base-Backbone interact. energy: 3.192 local terms energy: -131.865889 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -640.085691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.085691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.352280 (E_RNA) where: Base-Base interactions energy: -481.969 where: short stacking energy: -183.250 Base-Backbone interact. energy: -0.156 local terms energy: -158.227253 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.993 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -626.447105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.447105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.589921 (E_RNA) where: Base-Base interactions energy: -468.486 where: short stacking energy: -179.451 Base-Backbone interact. energy: -0.122 local terms energy: -157.981332 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -629.932281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.932281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.124068 (E_RNA) where: Base-Base interactions energy: -468.551 where: short stacking energy: -176.735 Base-Backbone interact. energy: -0.042 local terms energy: -161.531247 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -617.483662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.483662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.555399 (E_RNA) where: Base-Base interactions energy: -469.391 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.001 local terms energy: -148.163462 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -616.853991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.853991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.046431 (E_RNA) where: Base-Base interactions energy: -469.497 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.002 local terms energy: -147.547514 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -45.613 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: 324 Temperature: 1.150000 Total energy: -613.799793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.020632 (E_RNA) where: Base-Base interactions energy: -465.535 where: short stacking energy: -177.516 Base-Backbone interact. energy: -0.239 local terms energy: -148.246704 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -598.483967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.800739 (E_RNA) where: Base-Base interactions energy: -452.715 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.004 local terms energy: -146.081756 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -610.739993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.739993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220989 (E_RNA) where: Base-Base interactions energy: -465.300 where: short stacking energy: -178.349 Base-Backbone interact. energy: -0.001 local terms energy: -145.919711 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -588.652673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.892813 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.125 local terms energy: -148.787031 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -534.710500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.710500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.547583 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.521 local terms energy: -136.668339 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -644.174055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.174055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.229267 (E_RNA) where: Base-Base interactions energy: -476.528 where: short stacking energy: -181.991 Base-Backbone interact. energy: -0.000 local terms energy: -167.701135 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -641.743160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.743160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.327678 (E_RNA) where: Base-Base interactions energy: -478.952 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.443 local terms energy: -162.933101 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -616.276850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.276850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.363961 (E_RNA) where: Base-Base interactions energy: -463.536 where: short stacking energy: -176.574 Base-Backbone interact. energy: -0.486 local terms energy: -152.341389 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -50.503 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -609.880283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.880283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.580044 (E_RNA) where: Base-Base interactions energy: -454.737 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.000 local terms energy: -157.478019 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -614.146493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.146493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.445722 (E_RNA) where: Base-Base interactions energy: -458.465 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.006 local terms energy: -155.974793 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -610.860168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.860168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.063439 (E_RNA) where: Base-Base interactions energy: -464.385 where: short stacking energy: -177.418 Base-Backbone interact. energy: -0.893 local terms energy: -145.785545 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -591.428116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441212 (E_RNA) where: Base-Base interactions energy: -450.306 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.588 local terms energy: -141.546846 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -596.907348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.907348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.434793 (E_RNA) where: Base-Base interactions energy: -451.971 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.055 local terms energy: -145.408332 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -49.047 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -590.917077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181044 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -144.681408 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.804 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: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -532.578812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.578812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.469937 (E_RNA) where: Base-Base interactions energy: -396.607 where: short stacking energy: -150.947 Base-Backbone interact. energy: 0.245 local terms energy: -138.107180 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -643.336228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.336228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.474506 (E_RNA) where: Base-Base interactions energy: -486.260 where: short stacking energy: -186.558 Base-Backbone interact. energy: -0.001 local terms energy: -157.213208 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.602 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: 326 Temperature: 0.950000 Total energy: -634.471753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.471753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.785974 (E_RNA) where: Base-Base interactions energy: -472.798 where: short stacking energy: -185.493 Base-Backbone interact. energy: -0.809 local terms energy: -161.179493 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -626.723022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.723022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.037141 (E_RNA) where: Base-Base interactions energy: -476.417 where: short stacking energy: -183.162 Base-Backbone interact. energy: -0.000 local terms energy: -150.769910 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -601.496536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.496536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962290 (E_RNA) where: Base-Base interactions energy: -455.625 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.860 local terms energy: -145.476677 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -623.074008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.074008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.347989 (E_RNA) where: Base-Base interactions energy: -466.591 where: short stacking energy: -180.949 Base-Backbone interact. energy: -0.284 local terms energy: -156.472400 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.505 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: 326 Temperature: 1.150000 Total energy: -609.071647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.071647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.448245 (E_RNA) where: Base-Base interactions energy: -456.423 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.540 local terms energy: -152.484519 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -46.747 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: 326 Temperature: 1.200000 Total energy: -600.446823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.446823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.949227 (E_RNA) where: Base-Base interactions energy: -450.346 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.207 local terms energy: -150.396342 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -590.951017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.951017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.482315 (E_RNA) where: Base-Base interactions energy: -448.313 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.003 local terms energy: -143.167048 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -591.995958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188869 (E_RNA) where: Base-Base interactions energy: -455.751 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.001 local terms energy: -140.967046 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -530.737453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.737453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684504 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -156.156 Base-Backbone interact. energy: 1.840 local terms energy: -121.006398 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -652.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.620348 (E_RNA) where: Base-Base interactions energy: -489.058 where: short stacking energy: -188.551 Base-Backbone interact. energy: -0.000 local terms energy: -163.561704 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.848 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -631.699118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.699118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.182862 (E_RNA) where: Base-Base interactions energy: -467.761 where: short stacking energy: -184.875 Base-Backbone interact. energy: -0.008 local terms energy: -164.426458 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -626.612534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.612534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.926926 (E_RNA) where: Base-Base interactions energy: -466.365 where: short stacking energy: -179.597 Base-Backbone interact. energy: -0.043 local terms energy: -160.519391 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -609.682743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.179429 (E_RNA) where: Base-Base interactions energy: -456.245 where: short stacking energy: -175.135 Base-Backbone interact. energy: -0.004 local terms energy: -153.929695 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.017 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -614.109546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.109546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.250855 (E_RNA) where: Base-Base interactions energy: -457.778 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.002 local terms energy: -156.470766 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -626.342589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.342589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.578840 (E_RNA) where: Base-Base interactions energy: -465.132 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.000 local terms energy: -161.446360 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -596.680124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465817 (E_RNA) where: Base-Base interactions energy: -454.961 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.296 local terms energy: -142.209019 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -591.981822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.166981 (E_RNA) where: Base-Base interactions energy: -454.747 where: short stacking energy: -177.174 Base-Backbone interact. energy: -0.019 local terms energy: -140.944644 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -598.759667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018444 (E_RNA) where: Base-Base interactions energy: -450.617 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.001 local terms energy: -148.400589 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -49.996 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -525.008046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.472281 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -146.503 Base-Backbone interact. energy: 1.700 local terms energy: -130.028700 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -39.711 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -651.572672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.572672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.703909 (E_RNA) where: Base-Base interactions energy: -481.553 where: short stacking energy: -185.235 Base-Backbone interact. energy: -0.123 local terms energy: -170.027707 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -634.687503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.687503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.853883 (E_RNA) where: Base-Base interactions energy: -466.513 where: short stacking energy: -178.268 Base-Backbone interact. energy: -0.122 local terms energy: -168.378974 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -624.033771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.033771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.091729 (E_RNA) where: Base-Base interactions energy: -465.948 where: short stacking energy: -178.134 Base-Backbone interact. energy: -0.331 local terms energy: -157.812418 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.316 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -631.200983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.200983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.325615 (E_RNA) where: Base-Base interactions energy: -482.966 where: short stacking energy: -183.847 Base-Backbone interact. energy: -0.042 local terms energy: -148.317567 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -612.767969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.767969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.116995 (E_RNA) where: Base-Base interactions energy: -465.714 where: short stacking energy: -176.856 Base-Backbone interact. energy: -0.122 local terms energy: -147.281186 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -626.557569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.557569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.961189 (E_RNA) where: Base-Base interactions energy: -466.083 where: short stacking energy: -180.448 Base-Backbone interact. energy: -0.083 local terms energy: -160.795557 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -593.386997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.386997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516057 (E_RNA) where: Base-Base interactions energy: -448.264 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.002 local terms energy: -145.249699 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -595.904592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.904592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619286 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.000 local terms energy: -154.415738 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.810 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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -528.932909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.932909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.082372 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.323 local terms energy: -136.201041 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -581.530705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455387 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.011 local terms energy: -144.351709 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -46.595 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -644.736464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.736464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.046612 (E_RNA) where: Base-Base interactions energy: -474.836 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.000 local terms energy: -170.210387 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.950 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: 329 Temperature: 0.950000 Total energy: -644.978182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.978182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.402214 (E_RNA) where: Base-Base interactions energy: -473.102 where: short stacking energy: -177.051 Base-Backbone interact. energy: -0.163 local terms energy: -172.136551 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.719 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -619.612450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.612450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.043769 (E_RNA) where: Base-Base interactions energy: -462.687 where: short stacking energy: -178.302 Base-Backbone interact. energy: 0.313 local terms energy: -157.669238 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -624.196791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.196791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.583641 (E_RNA) where: Base-Base interactions energy: -468.736 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.290 local terms energy: -155.556987 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -50.769 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: 329 Temperature: 1.100000 Total energy: -606.599882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.599882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.731773 (E_RNA) where: Base-Base interactions energy: -457.603 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.001 local terms energy: -149.127470 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -600.211548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.021426 (E_RNA) where: Base-Base interactions energy: -463.170 where: short stacking energy: -179.315 Base-Backbone interact. energy: -0.575 local terms energy: -137.276079 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -599.641654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.092009 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.202 local terms energy: -151.775884 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -47.528 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -600.994718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.346211 (E_RNA) where: Base-Base interactions energy: -456.970 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.001 local terms energy: -144.557078 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.351 (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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -537.364913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.364913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.548401 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.173 local terms energy: -118.033859 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -585.176707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329460 (E_RNA) where: Base-Base interactions energy: -444.621 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.015 local terms energy: -140.692727 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.867 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -644.401427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.401427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.592423 (E_RNA) where: Base-Base interactions energy: -473.110 where: short stacking energy: -181.283 Base-Backbone interact. energy: -0.216 local terms energy: -171.349117 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -637.631233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.631233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.751054 (E_RNA) where: Base-Base interactions energy: -472.847 where: short stacking energy: -177.281 Base-Backbone interact. energy: -0.446 local terms energy: -164.458503 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.886 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -618.679822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.679822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.878379 (E_RNA) where: Base-Base interactions energy: -466.494 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.054 local terms energy: -152.330894 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -624.319611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.319611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.439129 (E_RNA) where: Base-Base interactions energy: -468.062 where: short stacking energy: -181.333 Base-Backbone interact. energy: -0.004 local terms energy: -156.373721 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -51.332 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: 330 Temperature: 1.100000 Total energy: -608.493560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.493560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.019371 (E_RNA) where: Base-Base interactions energy: -466.580 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.002 local terms energy: -142.437756 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -606.796443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.796443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.426689 (E_RNA) where: Base-Base interactions energy: -463.120 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.327 local terms energy: -143.979707 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -47.621 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -595.309325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.711917 (E_RNA) where: Base-Base interactions energy: -454.764 where: short stacking energy: -177.505 Base-Backbone interact. energy: -0.321 local terms energy: -140.627342 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -601.692737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114019 (E_RNA) where: Base-Base interactions energy: -453.772 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.000 local terms energy: -148.341489 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.339 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: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -584.005084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.005084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525110 (E_RNA) where: Base-Base interactions energy: -449.107 where: short stacking energy: -169.276 Base-Backbone interact. energy: 0.012 local terms energy: -135.429802 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -526.984568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.984568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.821898 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.021 local terms energy: -114.770109 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -40.679 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -650.012479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.012479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.069790 (E_RNA) where: Base-Base interactions energy: -483.698 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.083 local terms energy: -166.289054 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.820 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -628.349210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.349210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.798155 (E_RNA) where: Base-Base interactions energy: -464.730 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.249 local terms energy: -163.819082 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -639.781918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.781918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.112603 (E_RNA) where: Base-Base interactions energy: -479.439 where: short stacking energy: -188.111 Base-Backbone interact. energy: -0.278 local terms energy: -160.395543 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -625.934434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.934434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.163916 (E_RNA) where: Base-Base interactions energy: -475.740 where: short stacking energy: -180.532 Base-Backbone interact. energy: -0.363 local terms energy: -150.061310 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -617.241581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.241581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.042000 (E_RNA) where: Base-Base interactions energy: -462.144 where: short stacking energy: -179.663 Base-Backbone interact. energy: -0.243 local terms energy: -155.654738 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.279 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -621.522993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.522993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.803991 (E_RNA) where: Base-Base interactions energy: -471.589 where: short stacking energy: -179.673 Base-Backbone interact. energy: -0.616 local terms energy: -149.598911 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.106 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -597.504430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662356 (E_RNA) where: Base-Base interactions energy: -450.223 where: short stacking energy: -176.626 Base-Backbone interact. energy: -0.696 local terms energy: -146.742662 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -596.583132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486340 (E_RNA) where: Base-Base interactions energy: -446.841 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.042 local terms energy: -150.603509 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -600.657501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.117727 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.003 local terms energy: -156.247791 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -535.590471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.590471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.358481 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.367 local terms energy: -121.832046 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -39.459 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -639.498587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.498587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.782467 (E_RNA) where: Base-Base interactions energy: -473.087 where: short stacking energy: -180.483 Base-Backbone interact. energy: -0.002 local terms energy: -166.692858 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -47.793 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: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -627.629545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.629545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.101688 (E_RNA) where: Base-Base interactions energy: -471.841 where: short stacking energy: -179.930 Base-Backbone interact. energy: -0.001 local terms energy: -156.259661 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -627.852050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.852050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.121943 (E_RNA) where: Base-Base interactions energy: -458.671 where: short stacking energy: -177.072 Base-Backbone interact. energy: -0.000 local terms energy: -169.450697 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -628.293804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.293804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.469072 (E_RNA) where: Base-Base interactions energy: -467.338 where: short stacking energy: -181.173 Base-Backbone interact. energy: -0.001 local terms energy: -161.130160 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -618.074936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.074936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.185090 (E_RNA) where: Base-Base interactions energy: -458.560 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.454784 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -610.123094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.123094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480392 (E_RNA) where: Base-Base interactions energy: -466.115 where: short stacking energy: -180.160 Base-Backbone interact. energy: -0.492 local terms energy: -143.872800 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -46.714 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -607.548387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657978 (E_RNA) where: Base-Base interactions energy: -462.249 where: short stacking energy: -177.248 Base-Backbone interact. energy: -0.577 local terms energy: -144.831539 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -586.302639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.302639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.975394 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.128 local terms energy: -138.298457 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -588.134547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100825 (E_RNA) where: Base-Base interactions energy: -441.518 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.635 local terms energy: -146.947490 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -548.656099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.656099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.891513 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.277 local terms energy: -131.725831 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -43.051 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: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -644.401413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.401413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.704644 (E_RNA) where: Base-Base interactions energy: -481.269 where: short stacking energy: -183.679 Base-Backbone interact. energy: -0.238 local terms energy: -163.197367 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -630.299709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.299709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.492344 (E_RNA) where: Base-Base interactions energy: -466.660 where: short stacking energy: -176.395 Base-Backbone interact. energy: -0.001 local terms energy: -163.831367 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -626.048068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.048068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.141075 (E_RNA) where: Base-Base interactions energy: -474.186 where: short stacking energy: -179.696 Base-Backbone interact. energy: -0.021 local terms energy: -151.934224 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -50.017 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: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -628.338703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.338703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.793162 (E_RNA) where: Base-Base interactions energy: -468.627 where: short stacking energy: -178.612 Base-Backbone interact. energy: -0.369 local terms energy: -159.797505 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -604.541266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082056 (E_RNA) where: Base-Base interactions energy: -458.921 where: short stacking energy: -176.450 Base-Backbone interact. energy: -0.060 local terms energy: -146.101597 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.514 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -610.936363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.936363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.214886 (E_RNA) where: Base-Base interactions energy: -466.754 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.296 local terms energy: -144.164980 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -604.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.474777 (E_RNA) where: Base-Base interactions energy: -463.858 where: short stacking energy: -175.963 Base-Backbone interact. energy: -0.156 local terms energy: -140.460406 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -593.556934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789444 (E_RNA) where: Base-Base interactions energy: -453.060 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.001 local terms energy: -140.728269 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -591.939537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584621 (E_RNA) where: Base-Base interactions energy: -452.928 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.001 local terms energy: -139.655107 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.238 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -538.462853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.462853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.712913 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -146.267 Base-Backbone interact. energy: 0.512 local terms energy: -127.486912 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.250 (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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -638.675924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.675924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.177230 (E_RNA) where: Base-Base interactions energy: -487.070 where: short stacking energy: -188.645 Base-Backbone interact. energy: -0.003 local terms energy: -152.103951 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -631.927330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.927330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.082287 (E_RNA) where: Base-Base interactions energy: -468.318 where: short stacking energy: -177.104 Base-Backbone interact. energy: -0.157 local terms energy: -163.606717 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -634.024132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.024132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.169131 (E_RNA) where: Base-Base interactions energy: -478.353 where: short stacking energy: -184.694 Base-Backbone interact. energy: -0.043 local terms energy: -155.772819 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -613.693993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.693993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.882454 (E_RNA) where: Base-Base interactions energy: -457.663 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.001 local terms energy: -156.219098 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -615.265853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.265853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.704541 (E_RNA) where: Base-Base interactions energy: -464.358 where: short stacking energy: -176.942 Base-Backbone interact. energy: -0.003 local terms energy: -151.343023 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -611.367842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.458147 (E_RNA) where: Base-Base interactions energy: -459.603 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.006 local terms energy: -152.024353 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.090 (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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -592.097749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316339 (E_RNA) where: Base-Base interactions energy: -446.018 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.042 local terms energy: -146.255992 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -606.242274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676439 (E_RNA) where: Base-Base interactions energy: -456.606 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.047 local terms energy: -150.023543 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -553.095076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.095076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853954 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -156.174 Base-Backbone interact. energy: 3.040 local terms energy: -137.334283 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -586.961046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.551827 (E_RNA) where: Base-Base interactions energy: -445.709 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.163 local terms energy: -141.680367 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -48.768 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -635.418191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.418191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.437821 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -181.650 Base-Backbone interact. energy: -0.000 local terms energy: -154.519547 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -46.583 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -639.589384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.589384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.989656 (E_RNA) where: Base-Base interactions energy: -475.165 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.122 local terms energy: -165.380077 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -639.591340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.591340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.701182 (E_RNA) where: Base-Base interactions energy: -471.629 where: short stacking energy: -182.285 Base-Backbone interact. energy: -0.001 local terms energy: -168.071664 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -620.614400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.614400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.010682 (E_RNA) where: Base-Base interactions energy: -465.556 where: short stacking energy: -181.346 Base-Backbone interact. energy: -0.787 local terms energy: -154.667716 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.779 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -617.168644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.168644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.168644 (E_RNA) where: Base-Base interactions energy: -472.108 where: short stacking energy: -182.856 Base-Backbone interact. energy: -0.001 local terms energy: -145.059603 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -599.366550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.366550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930665 (E_RNA) where: Base-Base interactions energy: -453.351 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.012 local terms energy: -146.567250 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -603.383245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.383245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770325 (E_RNA) where: Base-Base interactions energy: -453.050 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.008 local terms energy: -150.737717 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -599.636766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.636766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380959 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.005 local terms energy: -155.212672 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.852 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -543.950016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306258 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.365 local terms energy: -128.487044 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -577.926106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.926106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.154587 (E_RNA) where: Base-Base interactions energy: -447.105 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.001 local terms energy: -131.048100 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -46.939 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -641.838724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.838724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.926728 (E_RNA) where: Base-Base interactions energy: -475.438 where: short stacking energy: -180.275 Base-Backbone interact. energy: 0.882 local terms energy: -167.370824 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -629.139563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.139563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.200554 (E_RNA) where: Base-Base interactions energy: -473.200 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.122 local terms energy: -155.879078 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -627.518952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.518952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.745848 (E_RNA) where: Base-Base interactions energy: -465.324 where: short stacking energy: -177.410 Base-Backbone interact. energy: -0.122 local terms energy: -162.300253 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.641 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -622.989697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.989697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.282389 (E_RNA) where: Base-Base interactions energy: -468.916 where: short stacking energy: -179.113 Base-Backbone interact. energy: -0.169 local terms energy: -154.197190 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -50.016 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -618.066346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.066346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.176936 (E_RNA) where: Base-Base interactions energy: -464.427 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.122 local terms energy: -153.908660 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -604.218082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.218082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.805391 (E_RNA) where: Base-Base interactions energy: -463.015 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.005 local terms energy: -141.785406 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -44.885 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -607.013804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.013804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094039 (E_RNA) where: Base-Base interactions energy: -466.662 where: short stacking energy: -179.811 Base-Backbone interact. energy: -0.016 local terms energy: -140.415970 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.286 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -594.789854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.789854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238117 (E_RNA) where: Base-Base interactions energy: -460.172 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.283 local terms energy: -136.364460 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -585.644500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092469 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.281 local terms energy: -140.617345 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -526.477120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.477120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016220 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -148.477 Base-Backbone interact. energy: 1.318 local terms energy: -124.673736 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.536 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -642.926279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.926279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.342081 (E_RNA) where: Base-Base interactions energy: -485.525 where: short stacking energy: -181.986 Base-Backbone interact. energy: -0.239 local terms energy: -157.578582 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -642.363182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.363182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.405538 (E_RNA) where: Base-Base interactions energy: -479.163 where: short stacking energy: -186.351 Base-Backbone interact. energy: -0.004 local terms energy: -163.238203 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.176 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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -626.647259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.647259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.012493 (E_RNA) where: Base-Base interactions energy: -471.757 where: short stacking energy: -182.488 Base-Backbone interact. energy: -0.386 local terms energy: -155.363995 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -629.232565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.232565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.536560 (E_RNA) where: Base-Base interactions energy: -480.762 where: short stacking energy: -187.091 Base-Backbone interact. energy: -0.082 local terms energy: -148.831945 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -619.538515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.538515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.004821 (E_RNA) where: Base-Base interactions energy: -463.614 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.000 local terms energy: -156.389985 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -47.230 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: 337 Temperature: 1.150000 Total energy: -615.678613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.678613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.952421 (E_RNA) where: Base-Base interactions energy: -468.557 where: short stacking energy: -181.456 Base-Backbone interact. energy: -0.521 local terms energy: -146.875169 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -589.554516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852685 (E_RNA) where: Base-Base interactions energy: -455.193 where: short stacking energy: -172.875 Base-Backbone interact. energy: 0.202 local terms energy: -134.861009 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -596.672550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.672550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825910 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.026 local terms energy: -158.030618 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -592.085131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757131 (E_RNA) where: Base-Base interactions energy: -447.324 where: short stacking energy: -173.299 Base-Backbone interact. energy: 0.402 local terms energy: -145.834924 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -527.981863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742031 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -140.423 Base-Backbone interact. energy: 0.298 local terms energy: -138.057260 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -39.062 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -646.917489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.917489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.237149 (E_RNA) where: Base-Base interactions energy: -472.565 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.283 local terms energy: -174.389261 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -637.498914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.498914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.689044 (E_RNA) where: Base-Base interactions energy: -478.654 where: short stacking energy: -186.559 Base-Backbone interact. energy: -0.491 local terms energy: -158.543742 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -626.085316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.085316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.180461 (E_RNA) where: Base-Base interactions energy: -461.119 where: short stacking energy: -175.368 Base-Backbone interact. energy: -0.000 local terms energy: -165.168693 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -609.029843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.029843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.212557 (E_RNA) where: Base-Base interactions energy: -463.715 where: short stacking energy: -182.123 Base-Backbone interact. energy: -0.002 local terms energy: -145.496135 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -619.698765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.698765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.089093 (E_RNA) where: Base-Base interactions energy: -468.129 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.050 local terms energy: -151.910353 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.907 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -621.366220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.366220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.443876 (E_RNA) where: Base-Base interactions energy: -462.432 where: short stacking energy: -177.188 Base-Backbone interact. energy: -0.043 local terms energy: -158.968760 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.279 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: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -596.867519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.228725 (E_RNA) where: Base-Base interactions energy: -454.119 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.004 local terms energy: -143.105575 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.175 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -600.165482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.165482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669295 (E_RNA) where: Base-Base interactions energy: -461.804 where: short stacking energy: -180.059 Base-Backbone interact. energy: -0.001 local terms energy: -138.864256 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.337 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -531.939346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.085099 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -149.465 Base-Backbone interact. energy: 0.732 local terms energy: -126.856276 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -39.515 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -591.660969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.660969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970452 (E_RNA) where: Base-Base interactions energy: -446.853 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -145.116208 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -46.841 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -649.168890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.168890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.406754 (E_RNA) where: Base-Base interactions energy: -478.382 where: short stacking energy: -184.709 Base-Backbone interact. energy: -0.290 local terms energy: -171.408627 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -639.224024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.224024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.366936 (E_RNA) where: Base-Base interactions energy: -480.593 where: short stacking energy: -183.006 Base-Backbone interact. energy: -0.041 local terms energy: -158.732576 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -627.333939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.333939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.742595 (E_RNA) where: Base-Base interactions energy: -467.489 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.887 local terms energy: -159.367021 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.826 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: 339 Temperature: 1.050000 Total energy: -622.622893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.622893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.972857 (E_RNA) where: Base-Base interactions energy: -464.758 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.292 local terms energy: -157.923105 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -607.065095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.065095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.588689 (E_RNA) where: Base-Base interactions energy: -459.612 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.048 local terms energy: -147.928367 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -598.869349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.666655 (E_RNA) where: Base-Base interactions energy: -455.914 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.002 local terms energy: -143.750997 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -45.748 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -608.617849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.617849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332474 (E_RNA) where: Base-Base interactions energy: -454.640 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.436 local terms energy: -154.256079 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -591.492643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.492643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.568923 (E_RNA) where: Base-Base interactions energy: -448.990 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.041 local terms energy: -147.496543 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.959 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -537.262449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.262449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.764569 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.493 local terms energy: -132.582206 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -38.975 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: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -569.784582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.910915 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.514 local terms energy: -141.560007 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -644.592368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.592368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.862283 (E_RNA) where: Base-Base interactions energy: -477.712 where: short stacking energy: -185.210 Base-Backbone interact. energy: -0.413 local terms energy: -166.737008 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.300 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -645.390198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.390198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.672209 (E_RNA) where: Base-Base interactions energy: -482.944 where: short stacking energy: -181.035 Base-Backbone interact. energy: -0.238 local terms energy: -162.490325 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -622.091820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.091820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.138140 (E_RNA) where: Base-Base interactions energy: -467.811 where: short stacking energy: -177.813 Base-Backbone interact. energy: -0.011 local terms energy: -154.316148 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -616.856551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.856551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.956061 (E_RNA) where: Base-Base interactions energy: -465.621 where: short stacking energy: -177.191 Base-Backbone interact. energy: -0.042 local terms energy: -151.292702 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -613.516987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.516987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.681107 (E_RNA) where: Base-Base interactions energy: -458.544 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.336 local terms energy: -154.801558 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -609.314136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.314136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493248 (E_RNA) where: Base-Base interactions energy: -463.817 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.000 local terms energy: -145.675941 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -597.629280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.991894 (E_RNA) where: Base-Base interactions energy: -450.085 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.281 local terms energy: -148.133213 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -591.549422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.549422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.930480 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -170.786 Base-Backbone interact. energy: 0.645 local terms energy: -147.079307 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -45.676 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -594.418426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.418426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978446 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -175.872 Base-Backbone interact. energy: -0.749 local terms energy: -144.595031 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -528.656482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.656482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.563168 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.013 local terms energy: -123.132142 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -35.921 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -649.003923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.003923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.297548 (E_RNA) where: Base-Base interactions energy: -480.882 where: short stacking energy: -186.643 Base-Backbone interact. energy: -0.041 local terms energy: -169.132489 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -638.502732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.502732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.556489 (E_RNA) where: Base-Base interactions energy: -477.871 where: short stacking energy: -181.502 Base-Backbone interact. energy: -0.077 local terms energy: -160.607862 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -618.662560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.662560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.991787 (E_RNA) where: Base-Base interactions energy: -462.045 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.052 local terms energy: -156.895550 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -48.003 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -615.813579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.813579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.505091 (E_RNA) where: Base-Base interactions energy: -466.541 where: short stacking energy: -178.133 Base-Backbone interact. energy: -0.002 local terms energy: -149.962857 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -47.562 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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -615.915690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.915690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.376302 (E_RNA) where: Base-Base interactions energy: -455.608 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.000 local terms energy: -160.767729 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -601.840367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.840367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025729 (E_RNA) where: Base-Base interactions energy: -457.959 where: short stacking energy: -174.534 Base-Backbone interact. energy: 2.244 local terms energy: -146.310501 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.201 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: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -594.925087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.925087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327482 (E_RNA) where: Base-Base interactions energy: -455.722 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.002 local terms energy: -139.603010 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -596.667459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276436 (E_RNA) where: Base-Base interactions energy: -446.443 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.008 local terms energy: -150.981469 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -589.769911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069482 (E_RNA) where: Base-Base interactions energy: -450.507 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.004 local terms energy: -139.558763 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -529.181331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.181331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.993090 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -151.783 Base-Backbone interact. energy: 3.963 local terms energy: -140.074828 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.812 (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: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -641.064043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.064043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.223002 (E_RNA) where: Base-Base interactions energy: -484.769 where: short stacking energy: -184.574 Base-Backbone interact. energy: -0.002 local terms energy: -156.452344 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -639.736672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.736672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.156433 (E_RNA) where: Base-Base interactions energy: -478.217 where: short stacking energy: -183.803 Base-Backbone interact. energy: -0.159 local terms energy: -161.831808 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -635.449507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.449507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.845183 (E_RNA) where: Base-Base interactions energy: -466.152 where: short stacking energy: -179.939 Base-Backbone interact. energy: -0.292 local terms energy: -169.401232 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -616.313816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.313816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.489819 (E_RNA) where: Base-Base interactions energy: -460.546 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.053 local terms energy: -155.890813 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -50.423 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -621.717623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.717623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.873387 (E_RNA) where: Base-Base interactions energy: -454.692 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.156 local terms energy: -167.024953 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -47.911 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: 342 Temperature: 1.150000 Total energy: -600.999438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.999438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323596 (E_RNA) where: Base-Base interactions energy: -457.344 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.027 local terms energy: -144.131158 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -600.320512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.320512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970425 (E_RNA) where: Base-Base interactions energy: -451.365 where: short stacking energy: -173.791 Base-Backbone interact. energy: 1.813 local terms energy: -151.418429 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -598.256698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.256698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518470 (E_RNA) where: Base-Base interactions energy: -453.884 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.001 local terms energy: -144.632806 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -590.544335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.544335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992413 (E_RNA) where: Base-Base interactions energy: -449.647 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.002 local terms energy: -141.343670 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -531.867056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.867056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.020769 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.084 local terms energy: -118.577537 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.966 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -642.616431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.616431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.688191 (E_RNA) where: Base-Base interactions energy: -477.913 where: short stacking energy: -184.975 Base-Backbone interact. energy: -0.012 local terms energy: -164.762314 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -642.083610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.083610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.146872 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -184.808 Base-Backbone interact. energy: -0.156 local terms energy: -167.229756 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -631.238284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.238284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.503804 (E_RNA) where: Base-Base interactions energy: -474.963 where: short stacking energy: -184.438 Base-Backbone interact. energy: -0.402 local terms energy: -156.138569 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -636.075733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.075733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.278794 (E_RNA) where: Base-Base interactions energy: -479.127 where: short stacking energy: -182.152 Base-Backbone interact. energy: -0.280 local terms energy: -157.375720 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -611.701485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.701485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243425 (E_RNA) where: Base-Base interactions energy: -455.529 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.241 local terms energy: -156.473965 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -47.024 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -609.580071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.580071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.751220 (E_RNA) where: Base-Base interactions energy: -466.399 where: short stacking energy: -178.886 Base-Backbone interact. energy: 0.622 local terms energy: -143.973942 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -593.445018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617320 (E_RNA) where: Base-Base interactions energy: -459.501 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.001 local terms energy: -134.114525 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -602.145232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.263732 (E_RNA) where: Base-Base interactions energy: -446.553 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.000 local terms energy: -155.710032 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -47.336 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -590.954588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142185 (E_RNA) where: Base-Base interactions energy: -449.963 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.047 local terms energy: -141.132069 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -525.546307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.546307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658110 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -152.118 Base-Backbone interact. energy: 0.568 local terms energy: -122.453936 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -647.560833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.560833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.849932 (E_RNA) where: Base-Base interactions energy: -487.848 where: short stacking energy: -185.677 Base-Backbone interact. energy: -0.000 local terms energy: -160.001371 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -641.663958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.663958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.815860 (E_RNA) where: Base-Base interactions energy: -484.167 where: short stacking energy: -183.938 Base-Backbone interact. energy: -0.122 local terms energy: -157.526593 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.781 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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -642.147865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.147865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.334606 (E_RNA) where: Base-Base interactions energy: -477.325 where: short stacking energy: -184.874 Base-Backbone interact. energy: -0.924 local terms energy: -164.086116 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -620.591308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.591308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599717 (E_RNA) where: Base-Base interactions energy: -465.632 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.001 local terms energy: -154.967024 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -618.237036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.237036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.104072 (E_RNA) where: Base-Base interactions energy: -459.709 where: short stacking energy: -178.614 Base-Backbone interact. energy: -0.122 local terms energy: -159.273250 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -613.694399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.694399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.933686 (E_RNA) where: Base-Base interactions energy: -465.572 where: short stacking energy: -178.188 Base-Backbone interact. energy: -0.007 local terms energy: -148.354958 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -599.022546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.022546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.597677 (E_RNA) where: Base-Base interactions energy: -458.220 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.007 local terms energy: -141.370851 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -597.468108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896884 (E_RNA) where: Base-Base interactions energy: -454.167 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.632 local terms energy: -143.098593 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -585.226091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.971465 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.005 local terms energy: -141.368929 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -46.103 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -528.472438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.472438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.505662 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.479 local terms energy: -128.996285 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -644.879409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.879409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.405237 (E_RNA) where: Base-Base interactions energy: -478.321 where: short stacking energy: -181.627 Base-Backbone interact. energy: -0.129 local terms energy: -166.955615 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -49.835 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: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -638.716538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.716538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.998457 (E_RNA) where: Base-Base interactions energy: -474.860 where: short stacking energy: -184.091 Base-Backbone interact. energy: -0.240 local terms energy: -163.899216 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -635.957352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.957352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.173570 (E_RNA) where: Base-Base interactions energy: -475.814 where: short stacking energy: -180.273 Base-Backbone interact. energy: -0.163 local terms energy: -160.408358 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -626.002786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.002786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.231722 (E_RNA) where: Base-Base interactions energy: -476.033 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.001 local terms energy: -150.775719 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -618.874444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.874444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.267682 (E_RNA) where: Base-Base interactions energy: -456.536 where: short stacking energy: -178.832 Base-Backbone interact. energy: -0.588 local terms energy: -162.144255 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -590.376362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.376362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498233 (E_RNA) where: Base-Base interactions energy: -449.736 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.211 local terms energy: -140.551038 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -607.817108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.817108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.230160 (E_RNA) where: Base-Base interactions energy: -463.682 where: short stacking energy: -178.271 Base-Backbone interact. energy: -0.320 local terms energy: -144.465103 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -586.658530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.991434 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.215 local terms energy: -142.360333 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -596.209978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317919 (E_RNA) where: Base-Base interactions energy: -453.653 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.216 local terms energy: -142.448143 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.797 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -543.725564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.725564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838398 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.869 local terms energy: -134.483352 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -642.400238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.400238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.626196 (E_RNA) where: Base-Base interactions energy: -479.126 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.122 local terms energy: -163.378035 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.891 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: 346 Temperature: 0.950000 Total energy: -647.976402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.976402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.759105 (E_RNA) where: Base-Base interactions energy: -478.388 where: short stacking energy: -186.050 Base-Backbone interact. energy: -0.001 local terms energy: -170.369336 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -634.354302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.354302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.809438 (E_RNA) where: Base-Base interactions energy: -475.461 where: short stacking energy: -182.539 Base-Backbone interact. energy: -0.312 local terms energy: -159.036597 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.758 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: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -629.766643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.766643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.200376 (E_RNA) where: Base-Base interactions energy: -470.139 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.003 local terms energy: -160.058452 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -50.229 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -618.677191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.677191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.800460 (E_RNA) where: Base-Base interactions energy: -464.321 where: short stacking energy: -177.027 Base-Backbone interact. energy: -0.127 local terms energy: -154.352692 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.194 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: 346 Temperature: 1.150000 Total energy: -605.483046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767073 (E_RNA) where: Base-Base interactions energy: -454.901 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.158 local terms energy: -150.707962 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -610.864833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.864833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923506 (E_RNA) where: Base-Base interactions energy: -461.505 where: short stacking energy: -177.516 Base-Backbone interact. energy: -0.017 local terms energy: -149.401672 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -595.556769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.556769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400728 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -178.199 Base-Backbone interact. energy: -0.000 local terms energy: -149.023678 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -46.011 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -589.497661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.736362 (E_RNA) where: Base-Base interactions energy: -442.394 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.137 local terms energy: -148.183179 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -551.327538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.327538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.929246 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -157.343 Base-Backbone interact. energy: 1.552 local terms energy: -131.095058 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -656.359481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.359481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.574753 (E_RNA) where: Base-Base interactions energy: -488.344 where: short stacking energy: -188.343 Base-Backbone interact. energy: -0.001 local terms energy: -168.230257 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -635.606048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.606048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.823855 (E_RNA) where: Base-Base interactions energy: -472.489 where: short stacking energy: -184.873 Base-Backbone interact. energy: -0.001 local terms energy: -163.333765 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -623.213348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.213348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.365966 (E_RNA) where: Base-Base interactions energy: -475.018 where: short stacking energy: -183.665 Base-Backbone interact. energy: -0.248 local terms energy: -148.100284 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.341 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: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -618.232711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.232711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.247605 (E_RNA) where: Base-Base interactions energy: -469.294 where: short stacking energy: -175.165 Base-Backbone interact. energy: -0.050 local terms energy: -148.903662 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -620.901223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.901223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.049010 (E_RNA) where: Base-Base interactions energy: -469.601 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.335 local terms energy: -151.113843 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -616.319441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.319441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.593711 (E_RNA) where: Base-Base interactions energy: -458.571 where: short stacking energy: -177.078 Base-Backbone interact. energy: -0.216 local terms energy: -157.867131 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -606.645594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.645594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.491256 (E_RNA) where: Base-Base interactions energy: -452.008 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.290 local terms energy: -155.193520 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.364 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -595.036906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.036906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.315418 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.157 local terms energy: -154.858317 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -585.387663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.387663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.545983 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.007 local terms energy: -142.915739 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -48.792 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -556.100175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.638179 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -156.944 Base-Backbone interact. energy: 1.689 local terms energy: -129.953695 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -646.461409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.461409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.748965 (E_RNA) where: Base-Base interactions energy: -483.041 where: short stacking energy: -186.643 Base-Backbone interact. energy: -0.212 local terms energy: -164.689688 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -635.049273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.049273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.173764 (E_RNA) where: Base-Base interactions energy: -470.251 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.000 local terms energy: -164.922718 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -620.334998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.334998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.484134 (E_RNA) where: Base-Base interactions energy: -476.368 where: short stacking energy: -178.993 Base-Backbone interact. energy: 1.218 local terms energy: -145.335033 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -621.414037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.414037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.822456 (E_RNA) where: Base-Base interactions energy: -467.587 where: short stacking energy: -180.985 Base-Backbone interact. energy: -0.001 local terms energy: -154.234246 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -608.404007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644598 (E_RNA) where: Base-Base interactions energy: -456.884 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.124 local terms energy: -151.637245 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -604.463162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.463162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.629495 (E_RNA) where: Base-Base interactions energy: -457.549 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.002 local terms energy: -147.079222 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -615.215230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.215230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.282178 (E_RNA) where: Base-Base interactions energy: -460.744 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.870 local terms energy: -153.667675 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.370 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: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -594.049098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308133 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.001 local terms energy: -144.134310 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.590 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -585.709062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.054454 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.216 local terms energy: -146.659204 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -47.544 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: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -550.527020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237265 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.656 local terms energy: -126.568744 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -648.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.078937 (E_RNA) where: Base-Base interactions energy: -480.857 where: short stacking energy: -184.400 Base-Backbone interact. energy: -1.106 local terms energy: -167.116749 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -634.368151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.368151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.579591 (E_RNA) where: Base-Base interactions energy: -474.364 where: short stacking energy: -181.075 Base-Backbone interact. energy: -0.008 local terms energy: -160.208449 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -629.506623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.506623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.790342 (E_RNA) where: Base-Base interactions energy: -471.676 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.156 local terms energy: -157.957750 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -627.268738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.268738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.677750 (E_RNA) where: Base-Base interactions energy: -468.557 where: short stacking energy: -179.715 Base-Backbone interact. energy: -0.588 local terms energy: -158.532780 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -624.664404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.664404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.934115 (E_RNA) where: Base-Base interactions energy: -474.973 where: short stacking energy: -182.531 Base-Backbone interact. energy: -0.239 local terms energy: -149.721681 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -632.843587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.843587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.934192 (E_RNA) where: Base-Base interactions energy: -470.052 where: short stacking energy: -178.755 Base-Backbone interact. energy: -0.003 local terms energy: -162.879031 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -47.580 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: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -598.208903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338587 (E_RNA) where: Base-Base interactions energy: -454.216 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.122 local terms energy: -145.492027 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -575.626261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034870 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.003 local terms energy: -135.084379 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -593.962218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130846 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -170.630 Base-Backbone interact. energy: 0.399 local terms energy: -151.764307 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -551.420840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.802923 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.057 local terms energy: -122.094684 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -40.806 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -634.939445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.939445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.171811 (E_RNA) where: Base-Base interactions energy: -482.645 where: short stacking energy: -183.301 Base-Backbone interact. energy: -0.045 local terms energy: -152.481914 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -46.666 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: 350 Temperature: 0.950000 Total energy: -632.716473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.716473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.977958 (E_RNA) where: Base-Base interactions energy: -467.071 where: short stacking energy: -179.870 Base-Backbone interact. energy: -0.279 local terms energy: -166.352466 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -626.770175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.770175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.807657 (E_RNA) where: Base-Base interactions energy: -468.503 where: short stacking energy: -179.037 Base-Backbone interact. energy: -0.002 local terms energy: -158.302677 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -622.072442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.072442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.292967 (E_RNA) where: Base-Base interactions energy: -471.539 where: short stacking energy: -178.278 Base-Backbone interact. energy: -0.486 local terms energy: -150.267264 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -624.334605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.334605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.454538 (E_RNA) where: Base-Base interactions energy: -467.527 where: short stacking energy: -183.231 Base-Backbone interact. energy: -0.001 local terms energy: -156.926302 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -617.566552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.566552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.771792 (E_RNA) where: Base-Base interactions energy: -465.770 where: short stacking energy: -177.696 Base-Backbone interact. energy: -0.002 local terms energy: -151.999454 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.179 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -584.801784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.801784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.379975 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.048 local terms energy: -134.140996 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -584.321632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479546 (E_RNA) where: Base-Base interactions energy: -445.684 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.662 local terms energy: -138.133829 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -47.769 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -572.634660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126865 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -160.915 Base-Backbone interact. energy: 0.506 local terms energy: -140.308794 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -586.176569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525681 (E_RNA) where: Base-Base interactions energy: -450.455 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.217 local terms energy: -135.853420 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -48.543 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -626.280544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.280544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.697054 (E_RNA) where: Base-Base interactions energy: -466.200 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.280 local terms energy: -160.216340 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -46.161 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -634.316707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.316707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.806129 (E_RNA) where: Base-Base interactions energy: -469.958 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.000 local terms energy: -165.523426 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -623.975693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.975693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.140180 (E_RNA) where: Base-Base interactions energy: -471.264 where: short stacking energy: -180.622 Base-Backbone interact. energy: -0.281 local terms energy: -154.462184 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -626.064791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.064791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.315227 (E_RNA) where: Base-Base interactions energy: -467.683 where: short stacking energy: -177.475 Base-Backbone interact. energy: -0.000 local terms energy: -158.631675 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -630.368801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.368801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.708269 (E_RNA) where: Base-Base interactions energy: -471.471 where: short stacking energy: -184.237 Base-Backbone interact. energy: -0.000 local terms energy: -159.236547 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -606.843636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.843636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.070945 (E_RNA) where: Base-Base interactions energy: -464.885 where: short stacking energy: -178.969 Base-Backbone interact. energy: -0.321 local terms energy: -141.864781 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -45.726 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -611.355829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.469969 (E_RNA) where: Base-Base interactions energy: -459.144 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.002 local terms energy: -152.324374 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -563.946963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919707 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -158.164 Base-Backbone interact. energy: 1.932 local terms energy: -142.811940 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -598.316665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464746 (E_RNA) where: Base-Base interactions energy: -450.212 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.123 local terms energy: -148.130314 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.542 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: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -577.152435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792545 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.002 local terms energy: -140.723698 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -647.654633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.654633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.722668 (E_RNA) where: Base-Base interactions energy: -478.265 where: short stacking energy: -180.543 Base-Backbone interact. energy: -0.001 local terms energy: -169.456432 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -49.614 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -641.425006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.425006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.622164 (E_RNA) where: Base-Base interactions energy: -476.177 where: short stacking energy: -180.363 Base-Backbone interact. energy: -0.618 local terms energy: -164.827486 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -48.120 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -639.444503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.444503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.750437 (E_RNA) where: Base-Base interactions energy: -479.656 where: short stacking energy: -188.812 Base-Backbone interact. energy: -0.001 local terms energy: -160.092990 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.326 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: 352 Temperature: 1.050000 Total energy: -634.527993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.527993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.649972 (E_RNA) where: Base-Base interactions energy: -475.141 where: short stacking energy: -179.790 Base-Backbone interact. energy: -0.000 local terms energy: -159.508797 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -49.921 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -622.010129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.010129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.321647 (E_RNA) where: Base-Base interactions energy: -461.411 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.163 local terms energy: -160.747841 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -595.092323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.092323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164894 (E_RNA) where: Base-Base interactions energy: -450.439 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.004 local terms energy: -144.721509 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.298 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: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -574.423987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.423987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176993 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.011 local terms energy: -142.909494 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -601.441295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.762011 (E_RNA) where: Base-Base interactions energy: -457.707 where: short stacking energy: -177.319 Base-Backbone interact. energy: -0.864 local terms energy: -143.191101 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -49.863 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: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -592.021121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.021121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718816 (E_RNA) where: Base-Base interactions energy: -445.949 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.002 local terms energy: -146.766993 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -571.625430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525506 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.001 local terms energy: -131.333741 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -643.620898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.620898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.795425 (E_RNA) where: Base-Base interactions energy: -478.015 where: short stacking energy: -184.489 Base-Backbone interact. energy: -0.363 local terms energy: -165.417626 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -646.460622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.460622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.912805 (E_RNA) where: Base-Base interactions energy: -481.838 where: short stacking energy: -184.872 Base-Backbone interact. energy: -0.575 local terms energy: -164.500175 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.295 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -635.303313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.303313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.403157 (E_RNA) where: Base-Base interactions energy: -478.167 where: short stacking energy: -186.567 Base-Backbone interact. energy: -0.075 local terms energy: -157.161030 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -623.897284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.897284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.954057 (E_RNA) where: Base-Base interactions energy: -468.304 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.000 local terms energy: -157.982986 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -622.469373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.469373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.666533 (E_RNA) where: Base-Base interactions energy: -475.646 where: short stacking energy: -184.827 Base-Backbone interact. energy: -0.241 local terms energy: -146.779782 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -50.251 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -595.668452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.668452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.187616 (E_RNA) where: Base-Base interactions energy: -447.144 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.157 local terms energy: -148.886757 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -572.927021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.927021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353994 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.002 local terms energy: -126.484167 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.784 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -597.818624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.955882 (E_RNA) where: Base-Base interactions energy: -458.429 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.239 local terms energy: -139.288056 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.696 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: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -594.115644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.244218 (E_RNA) where: Base-Base interactions energy: -451.905 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.123 local terms energy: -145.139697 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -569.755127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.755127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.005410 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.001 local terms energy: -134.142231 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -44.115 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -653.033436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.033436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.183280 (E_RNA) where: Base-Base interactions energy: -485.327 where: short stacking energy: -186.011 Base-Backbone interact. energy: -0.001 local terms energy: -167.854939 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -644.110268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.110268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.382693 (E_RNA) where: Base-Base interactions energy: -481.549 where: short stacking energy: -181.336 Base-Backbone interact. energy: -0.004 local terms energy: -162.869922 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -634.162431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.162431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.249129 (E_RNA) where: Base-Base interactions energy: -482.187 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.001 local terms energy: -152.060993 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -50.178 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -624.068987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.068987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.333895 (E_RNA) where: Base-Base interactions energy: -473.441 where: short stacking energy: -181.707 Base-Backbone interact. energy: -0.280 local terms energy: -150.613319 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -618.208151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.208151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.697326 (E_RNA) where: Base-Base interactions energy: -467.765 where: short stacking energy: -178.133 Base-Backbone interact. energy: -0.004 local terms energy: -150.928512 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -48.585 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -601.925452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.925452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.782602 (E_RNA) where: Base-Base interactions energy: -450.510 where: short stacking energy: -176.124 Base-Backbone interact. energy: -0.001 local terms energy: -152.270869 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -603.123282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.123282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.352076 (E_RNA) where: Base-Base interactions energy: -449.055 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.242 local terms energy: -154.055609 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -589.971371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290368 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.575 local terms energy: -150.419351 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -591.208833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707445 (E_RNA) where: Base-Base interactions energy: -450.555 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.284 local terms energy: -140.868412 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -46.922 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -574.352066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.352066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961101 (E_RNA) where: Base-Base interactions energy: -442.578 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.173 local terms energy: -132.210692 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -649.973632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.973632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.142955 (E_RNA) where: Base-Base interactions energy: -479.115 where: short stacking energy: -188.152 Base-Backbone interact. energy: -0.214 local terms energy: -170.814405 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.735 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: 355 Temperature: 0.950000 Total energy: -631.607931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.607931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.260419 (E_RNA) where: Base-Base interactions energy: -479.049 where: short stacking energy: -187.234 Base-Backbone interact. energy: -0.006 local terms energy: -153.205077 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.732 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: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -627.708068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.708068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.838905 (E_RNA) where: Base-Base interactions energy: -467.353 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.437 local terms energy: -160.049046 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.025 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -613.430951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.823197 (E_RNA) where: Base-Base interactions energy: -456.347 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.042 local terms energy: -157.433342 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -618.445639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.445639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.729301 (E_RNA) where: Base-Base interactions energy: -459.014 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.001 local terms energy: -159.714702 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -621.560116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.560116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.899982 (E_RNA) where: Base-Base interactions energy: -466.101 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.124 local terms energy: -155.675135 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -590.203410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.203410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.567895 (E_RNA) where: Base-Base interactions energy: -451.750 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.280 local terms energy: -138.538061 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -594.698913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321831 (E_RNA) where: Base-Base interactions energy: -451.720 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.001 local terms energy: -143.601678 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.465 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -576.683455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415796 (E_RNA) where: Base-Base interactions energy: -433.351 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.001 local terms energy: -144.063718 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -563.002367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.002367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437206 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.003 local terms energy: -139.587142 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -46.367 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: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -647.266879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.266879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.420645 (E_RNA) where: Base-Base interactions energy: -478.321 where: short stacking energy: -179.760 Base-Backbone interact. energy: -0.000 local terms energy: -169.333722 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -639.297664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.297664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.776494 (E_RNA) where: Base-Base interactions energy: -467.277 where: short stacking energy: -178.634 Base-Backbone interact. energy: -0.176 local terms energy: -172.323905 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -629.750585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.750585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.837128 (E_RNA) where: Base-Base interactions energy: -472.996 where: short stacking energy: -182.162 Base-Backbone interact. energy: -0.042 local terms energy: -156.799471 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.711 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: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -617.155636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.155636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.215866 (E_RNA) where: Base-Base interactions energy: -462.238 where: short stacking energy: -174.918 Base-Backbone interact. energy: 1.571 local terms energy: -157.999052 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -613.797407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.797407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.077760 (E_RNA) where: Base-Base interactions energy: -462.361 where: short stacking energy: -177.564 Base-Backbone interact. energy: -0.002 local terms energy: -151.953326 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -613.290902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.290902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483363 (E_RNA) where: Base-Base interactions energy: -452.083 where: short stacking energy: -175.698 Base-Backbone interact. energy: -0.000 local terms energy: -161.400185 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -625.942936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.942936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.123817 (E_RNA) where: Base-Base interactions energy: -471.217 where: short stacking energy: -180.335 Base-Backbone interact. energy: -0.240 local terms energy: -154.667165 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -591.021275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463768 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.165 local terms energy: -150.288468 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -598.590523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.590523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813061 (E_RNA) where: Base-Base interactions energy: -448.790 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.125 local terms energy: -149.898372 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -48.979 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -568.996874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449168 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.000 local terms energy: -134.722663 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -46.199 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -649.780868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.780868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.077420 (E_RNA) where: Base-Base interactions energy: -480.842 where: short stacking energy: -185.751 Base-Backbone interact. energy: -0.001 local terms energy: -169.234385 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -639.252807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.252807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.662684 (E_RNA) where: Base-Base interactions energy: -477.559 where: short stacking energy: -178.572 Base-Backbone interact. energy: -0.000 local terms energy: -162.103285 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.851 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -635.017768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.017768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.214031 (E_RNA) where: Base-Base interactions energy: -479.021 where: short stacking energy: -184.043 Base-Backbone interact. energy: -0.518 local terms energy: -155.674682 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -612.567620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.567620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.977093 (E_RNA) where: Base-Base interactions energy: -460.556 where: short stacking energy: -169.807 Base-Backbone interact. energy: 1.204 local terms energy: -155.966557 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -620.443160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.443160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.724533 (E_RNA) where: Base-Base interactions energy: -464.197 where: short stacking energy: -177.664 Base-Backbone interact. energy: -0.163 local terms energy: -156.446310 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -610.518844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.518844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.057078 (E_RNA) where: Base-Base interactions energy: -463.311 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.003 local terms energy: -147.743348 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -607.763866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.966026 (E_RNA) where: Base-Base interactions energy: -453.252 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.041 local terms energy: -154.672528 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.398 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -600.646783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932700 (E_RNA) where: Base-Base interactions energy: -458.700 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.697 local terms energy: -143.049426 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -582.415227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.415227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620426 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.041 local terms energy: -150.404063 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -571.914798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.914798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441352 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.206 local terms energy: -139.153821 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -44.335 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: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -646.182728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.182728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.290990 (E_RNA) where: Base-Base interactions energy: -490.648 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.172 local terms energy: -157.012323 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -651.667164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.667164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.909060 (E_RNA) where: Base-Base interactions energy: -484.209 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.198 local terms energy: -167.501678 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -621.678051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.678051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.835099 (E_RNA) where: Base-Base interactions energy: -468.824 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.176 local terms energy: -153.492923 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -625.161059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.161059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.390285 (E_RNA) where: Base-Base interactions energy: -470.209 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.123 local terms energy: -155.058454 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -618.504365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.504365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.690912 (E_RNA) where: Base-Base interactions energy: -468.040 where: short stacking energy: -178.941 Base-Backbone interact. energy: -0.240 local terms energy: -150.410498 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -614.971686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.971686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.133354 (E_RNA) where: Base-Base interactions energy: -467.679 where: short stacking energy: -180.107 Base-Backbone interact. energy: -0.008 local terms energy: -147.446218 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.584 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -613.551309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.551309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.609501 (E_RNA) where: Base-Base interactions energy: -457.005 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.417 local terms energy: -156.702475 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -599.451233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.451233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.690561 (E_RNA) where: Base-Base interactions energy: -458.175 where: short stacking energy: -179.268 Base-Backbone interact. energy: -0.709 local terms energy: -141.112347 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -589.174853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698168 (E_RNA) where: Base-Base interactions energy: -454.117 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.010 local terms energy: -135.570255 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.667 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: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -568.263871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.263871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.119333 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.001 local terms energy: -143.490644 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -46.267 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -646.717298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.717298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.813710 (E_RNA) where: Base-Base interactions energy: -483.046 where: short stacking energy: -185.659 Base-Backbone interact. energy: -0.281 local terms energy: -163.487555 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -616.907094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.907094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.956548 (E_RNA) where: Base-Base interactions energy: -465.911 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.374 local terms energy: -154.963993 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -642.267584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.267584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.368542 (E_RNA) where: Base-Base interactions energy: -477.491 where: short stacking energy: -182.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.876625 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -48.682 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -627.913274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.913274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.432080 (E_RNA) where: Base-Base interactions energy: -465.285 where: short stacking energy: -179.516 Base-Backbone interact. energy: -0.041 local terms energy: -163.105641 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -632.579950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.579950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.777337 (E_RNA) where: Base-Base interactions energy: -475.099 where: short stacking energy: -185.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.947335 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -612.888819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.888819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.109302 (E_RNA) where: Base-Base interactions energy: -456.582 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.122 local terms energy: -156.405829 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.269 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -604.290402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798128 (E_RNA) where: Base-Base interactions energy: -456.257 where: short stacking energy: -179.053 Base-Backbone interact. energy: -0.291 local terms energy: -148.250226 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -598.490889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.490889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.861724 (E_RNA) where: Base-Base interactions energy: -457.949 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.005 local terms energy: -140.907797 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -590.155542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.419714 (E_RNA) where: Base-Base interactions energy: -450.071 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.001 local terms energy: -140.347985 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.711 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -581.221685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506464 (E_RNA) where: Base-Base interactions energy: -447.552 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.206 local terms energy: -133.749116 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -48.247 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -635.263099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.263099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.429078 (E_RNA) where: Base-Base interactions energy: -478.640 where: short stacking energy: -181.389 Base-Backbone interact. energy: -0.000 local terms energy: -158.933410 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -628.174769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.174769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.480111 (E_RNA) where: Base-Base interactions energy: -472.454 where: short stacking energy: -179.453 Base-Backbone interact. energy: -0.463 local terms energy: -157.940177 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -627.722184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.722184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.798727 (E_RNA) where: Base-Base interactions energy: -472.466 where: short stacking energy: -180.658 Base-Backbone interact. energy: -0.570 local terms energy: -154.762484 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -626.787761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.787761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.080919 (E_RNA) where: Base-Base interactions energy: -463.517 where: short stacking energy: -181.224 Base-Backbone interact. energy: -0.241 local terms energy: -163.322934 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.657 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -626.723419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.723419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.763460 (E_RNA) where: Base-Base interactions energy: -468.248 where: short stacking energy: -176.598 Base-Backbone interact. energy: -0.157 local terms energy: -158.986719 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -615.094182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.094182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.224327 (E_RNA) where: Base-Base interactions energy: -458.285 where: short stacking energy: -176.894 Base-Backbone interact. energy: -0.158 local terms energy: -156.781506 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -603.365312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.552230 (E_RNA) where: Base-Base interactions energy: -462.149 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.124 local terms energy: -141.278943 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -594.853761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.278021 (E_RNA) where: Base-Base interactions energy: -451.484 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.732 local terms energy: -143.062299 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -50.263 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -603.387471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.387471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801400 (E_RNA) where: Base-Base interactions energy: -456.581 where: short stacking energy: -179.221 Base-Backbone interact. energy: -0.122 local terms energy: -147.098542 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -52.108 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -570.204642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715930 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.009 local terms energy: -131.562991 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -655.143170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.143170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.342651 (E_RNA) where: Base-Base interactions energy: -488.775 where: short stacking energy: -184.184 Base-Backbone interact. energy: -0.000 local terms energy: -167.584723 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -623.257922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.257922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.642579 (E_RNA) where: Base-Base interactions energy: -473.659 where: short stacking energy: -178.660 Base-Backbone interact. energy: 0.018 local terms energy: -156.226720 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -627.682030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.682030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.814946 (E_RNA) where: Base-Base interactions energy: -476.227 where: short stacking energy: -177.027 Base-Backbone interact. energy: -0.042 local terms energy: -151.545987 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -630.167591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.167591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.342718 (E_RNA) where: Base-Base interactions energy: -471.508 where: short stacking energy: -176.195 Base-Backbone interact. energy: -0.003 local terms energy: -158.977196 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.175 (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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -617.166263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.166263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.485850 (E_RNA) where: Base-Base interactions energy: -466.726 where: short stacking energy: -182.344 Base-Backbone interact. energy: -0.001 local terms energy: -150.759252 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -610.042334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.042334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.208842 (E_RNA) where: Base-Base interactions energy: -464.615 where: short stacking energy: -180.226 Base-Backbone interact. energy: -0.020 local terms energy: -145.573705 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -604.800107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.800107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761918 (E_RNA) where: Base-Base interactions energy: -451.169 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.588 local terms energy: -154.005460 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -596.967910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.405758 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.122 local terms energy: -154.672425 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -596.640533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.640533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251785 (E_RNA) where: Base-Base interactions energy: -457.334 where: short stacking energy: -178.650 Base-Backbone interact. energy: -0.003 local terms energy: -141.128439 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -589.353018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.703855 (E_RNA) where: Base-Base interactions energy: -454.799 where: short stacking energy: -176.567 Base-Backbone interact. energy: -0.156 local terms energy: -135.149501 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -646.585557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.585557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.677023 (E_RNA) where: Base-Base interactions energy: -480.378 where: short stacking energy: -186.115 Base-Backbone interact. energy: -0.156 local terms energy: -166.143085 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.715 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -627.119552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.119552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.404564 (E_RNA) where: Base-Base interactions energy: -469.085 where: short stacking energy: -181.045 Base-Backbone interact. energy: -0.041 local terms energy: -162.509263 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -632.217983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.217983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.397104 (E_RNA) where: Base-Base interactions energy: -471.559 where: short stacking energy: -179.318 Base-Backbone interact. energy: -0.000 local terms energy: -160.837331 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -614.136217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.136217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.324160 (E_RNA) where: Base-Base interactions energy: -467.631 where: short stacking energy: -182.113 Base-Backbone interact. energy: -0.002 local terms energy: -146.691486 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.176 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -633.201308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.201308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.532854 (E_RNA) where: Base-Base interactions energy: -479.010 where: short stacking energy: -184.031 Base-Backbone interact. energy: -0.210 local terms energy: -154.313394 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -608.549118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.549118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750845 (E_RNA) where: Base-Base interactions energy: -458.645 where: short stacking energy: -175.006 Base-Backbone interact. energy: -0.001 local terms energy: -150.105123 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -47.723 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -608.530349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.530349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970753 (E_RNA) where: Base-Base interactions energy: -447.405 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.575 local terms energy: -160.991483 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -603.141081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.141081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536576 (E_RNA) where: Base-Base interactions energy: -456.125 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.044 local terms energy: -147.508431 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -591.895977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242766 (E_RNA) where: Base-Base interactions energy: -447.596 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.002 local terms energy: -144.645293 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -47.728 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -585.913466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.337662 (E_RNA) where: Base-Base interactions energy: -454.460 where: short stacking energy: -176.461 Base-Backbone interact. energy: -0.209 local terms energy: -131.668688 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -646.674835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.674835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.969144 (E_RNA) where: Base-Base interactions energy: -475.302 where: short stacking energy: -188.559 Base-Backbone interact. energy: -0.031 local terms energy: -171.635463 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -634.812159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.812159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.917533 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -181.422 Base-Backbone interact. energy: -0.007 local terms energy: -156.499988 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -629.898618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.898618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.172369 (E_RNA) where: Base-Base interactions energy: -470.418 where: short stacking energy: -181.189 Base-Backbone interact. energy: -0.000 local terms energy: -159.887792 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -620.060697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.060697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.254287 (E_RNA) where: Base-Base interactions energy: -463.742 where: short stacking energy: -177.258 Base-Backbone interact. energy: -1.078 local terms energy: -155.433655 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -51.040 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: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -624.628339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.628339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.064495 (E_RNA) where: Base-Base interactions energy: -469.209 where: short stacking energy: -178.666 Base-Backbone interact. energy: -0.001 local terms energy: -155.854526 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -614.686086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.686086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.313769 (E_RNA) where: Base-Base interactions energy: -458.272 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.242 local terms energy: -156.800363 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -608.095321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.095321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.476431 (E_RNA) where: Base-Base interactions energy: -453.087 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.580 local terms energy: -154.810044 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -604.697638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.697638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945554 (E_RNA) where: Base-Base interactions energy: -452.660 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.255 local terms energy: -152.030570 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -587.816390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261656 (E_RNA) where: Base-Base interactions energy: -449.760 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.291 local terms energy: -138.210430 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -583.662329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.662329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016277 (E_RNA) where: Base-Base interactions energy: -442.779 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.042 local terms energy: -141.195693 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -646.537048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.537048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.605692 (E_RNA) where: Base-Base interactions energy: -478.110 where: short stacking energy: -183.045 Base-Backbone interact. energy: -0.160 local terms energy: -168.335766 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.287 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: 364 Temperature: 0.950000 Total energy: -645.297377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.297377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.695541 (E_RNA) where: Base-Base interactions energy: -479.678 where: short stacking energy: -188.767 Base-Backbone interact. energy: -0.122 local terms energy: -165.895263 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -623.267454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.267454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.432286 (E_RNA) where: Base-Base interactions energy: -473.431 where: short stacking energy: -178.810 Base-Backbone interact. energy: -0.008 local terms energy: -150.140348 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -622.069549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.069549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.345364 (E_RNA) where: Base-Base interactions energy: -467.580 where: short stacking energy: -177.157 Base-Backbone interact. energy: -0.042 local terms energy: -154.723320 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.975 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -622.683208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.683208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.768908 (E_RNA) where: Base-Base interactions energy: -465.460 where: short stacking energy: -176.446 Base-Backbone interact. energy: -0.000 local terms energy: -157.308333 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -612.563037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.563037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794352 (E_RNA) where: Base-Base interactions energy: -475.243 where: short stacking energy: -182.537 Base-Backbone interact. energy: -0.124 local terms energy: -137.426833 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.564 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -602.724631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009026 (E_RNA) where: Base-Base interactions energy: -456.143 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.022 local terms energy: -146.844077 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -589.620714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.620714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267958 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.012 local terms energy: -144.505304 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -596.153303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274701 (E_RNA) where: Base-Base interactions energy: -456.962 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.595 local terms energy: -138.717114 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -45.598 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -596.099751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485232 (E_RNA) where: Base-Base interactions energy: -446.306 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.213 local terms energy: -151.919604 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -652.130334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.130334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.720867 (E_RNA) where: Base-Base interactions energy: -489.931 where: short stacking energy: -188.155 Base-Backbone interact. energy: -0.042 local terms energy: -162.747876 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.845 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: 365 Temperature: 0.950000 Total energy: -635.476386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.476386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.870677 (E_RNA) where: Base-Base interactions energy: -473.339 where: short stacking energy: -185.602 Base-Backbone interact. energy: -0.287 local terms energy: -162.244268 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -635.667783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.667783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.766694 (E_RNA) where: Base-Base interactions energy: -479.112 where: short stacking energy: -184.374 Base-Backbone interact. energy: -0.001 local terms energy: -156.652908 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.859 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: 365 Temperature: 1.050000 Total energy: -632.949722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.949722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.042527 (E_RNA) where: Base-Base interactions energy: -473.124 where: short stacking energy: -179.151 Base-Backbone interact. energy: -0.002 local terms energy: -159.915955 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.204 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -614.983755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.983755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.140128 (E_RNA) where: Base-Base interactions energy: -460.610 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.000 local terms energy: -154.600389 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -622.511819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.511819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.953963 (E_RNA) where: Base-Base interactions energy: -453.135 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.579 local terms energy: -169.240784 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -612.792931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.792931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.373320 (E_RNA) where: Base-Base interactions energy: -465.438 where: short stacking energy: -180.974 Base-Backbone interact. energy: -0.003 local terms energy: -147.931712 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -593.073959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.073959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762203 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.726 local terms energy: -147.805691 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -590.482529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.830036 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.001 local terms energy: -145.430818 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -578.973196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251543 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.158 local terms energy: -142.183339 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -650.787237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.787237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.022361 (E_RNA) where: Base-Base interactions energy: -484.575 where: short stacking energy: -180.862 Base-Backbone interact. energy: -0.001 local terms energy: -167.577022 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -638.209507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.209507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.409841 (E_RNA) where: Base-Base interactions energy: -476.215 where: short stacking energy: -185.085 Base-Backbone interact. energy: -0.001 local terms energy: -162.193111 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -628.814467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.814467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.202394 (E_RNA) where: Base-Base interactions energy: -467.581 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.122 local terms energy: -161.498895 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -48.865 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -633.051446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.051446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.264156 (E_RNA) where: Base-Base interactions energy: -472.788 where: short stacking energy: -185.169 Base-Backbone interact. energy: -0.291 local terms energy: -160.184440 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.173 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -624.823314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.823314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.055577 (E_RNA) where: Base-Base interactions energy: -464.243 where: short stacking energy: -177.124 Base-Backbone interact. energy: -0.003 local terms energy: -160.809922 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -616.924431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.924431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.296203 (E_RNA) where: Base-Base interactions energy: -472.023 where: short stacking energy: -186.885 Base-Backbone interact. energy: -0.245 local terms energy: -145.027937 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -609.577936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.577936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.872114 (E_RNA) where: Base-Base interactions energy: -450.870 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.403 local terms energy: -158.599124 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -593.435752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574979 (E_RNA) where: Base-Base interactions energy: -454.189 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.214 local terms energy: -139.171845 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -587.532837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673464 (E_RNA) where: Base-Base interactions energy: -447.868 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.212 local terms energy: -141.051812 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -582.974929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.974929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259239 (E_RNA) where: Base-Base interactions energy: -452.341 where: short stacking energy: -174.533 Base-Backbone interact. energy: -1.029 local terms energy: -130.271693 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.284 (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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -637.940899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.940899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.054316 (E_RNA) where: Base-Base interactions energy: -471.313 where: short stacking energy: -178.700 Base-Backbone interact. energy: -0.290 local terms energy: -166.451090 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -640.422873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.422873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.654918 (E_RNA) where: Base-Base interactions energy: -476.704 where: short stacking energy: -185.943 Base-Backbone interact. energy: -0.285 local terms energy: -163.665523 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -634.612590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.612590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.862942 (E_RNA) where: Base-Base interactions energy: -471.766 where: short stacking energy: -181.102 Base-Backbone interact. energy: -0.003 local terms energy: -163.094350 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -630.302494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.302494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.467154 (E_RNA) where: Base-Base interactions energy: -472.769 where: short stacking energy: -180.469 Base-Backbone interact. energy: -1.149 local terms energy: -156.549451 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -623.789583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.789583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.958859 (E_RNA) where: Base-Base interactions energy: -468.897 where: short stacking energy: -182.319 Base-Backbone interact. energy: -0.007 local terms energy: -155.055361 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -602.782628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970974 (E_RNA) where: Base-Base interactions energy: -457.229 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.002 local terms energy: -145.740096 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -610.040432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.040432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166094 (E_RNA) where: Base-Base interactions energy: -461.027 where: short stacking energy: -179.646 Base-Backbone interact. energy: -0.001 local terms energy: -149.138384 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -597.886434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510597 (E_RNA) where: Base-Base interactions energy: -453.006 where: short stacking energy: -177.592 Base-Backbone interact. energy: -0.413 local terms energy: -145.091999 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.060 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: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -585.623446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129119 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -178.229 Base-Backbone interact. energy: -0.001 local terms energy: -138.761959 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -48.224 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -597.211242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.560661 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.241 local terms energy: -152.673427 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -644.202125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.202125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.260806 (E_RNA) where: Base-Base interactions energy: -480.062 where: short stacking energy: -182.105 Base-Backbone interact. energy: -0.121 local terms energy: -164.077665 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.734 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: 368 Temperature: 0.950000 Total energy: -629.548037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.548037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.623647 (E_RNA) where: Base-Base interactions energy: -470.003 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.157 local terms energy: -159.463139 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -47.186 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -632.751189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.751189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.082846 (E_RNA) where: Base-Base interactions energy: -467.993 where: short stacking energy: -181.706 Base-Backbone interact. energy: -0.007 local terms energy: -165.082896 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -51.230 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: 368 Temperature: 1.050000 Total energy: -627.679127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.679127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.712169 (E_RNA) where: Base-Base interactions energy: -475.113 where: short stacking energy: -180.345 Base-Backbone interact. energy: -0.241 local terms energy: -152.357807 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -50.926 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: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -619.842450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.842450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.201666 (E_RNA) where: Base-Base interactions energy: -466.087 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.002 local terms energy: -154.112400 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.087 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: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -608.061741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.061741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333527 (E_RNA) where: Base-Base interactions energy: -465.540 where: short stacking energy: -177.677 Base-Backbone interact. energy: -0.002 local terms energy: -142.791303 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -618.744854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.744854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.179263 (E_RNA) where: Base-Base interactions energy: -464.763 where: short stacking energy: -180.260 Base-Backbone interact. energy: -0.157 local terms energy: -154.259530 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -605.269716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.269716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.575432 (E_RNA) where: Base-Base interactions energy: -452.056 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.001 local terms energy: -153.519036 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -591.673723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943455 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.000 local terms energy: -150.082146 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -586.832431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130462 (E_RNA) where: Base-Base interactions energy: -446.204 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.001 local terms energy: -142.690133 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -644.100810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.100810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.431734 (E_RNA) where: Base-Base interactions energy: -478.063 where: short stacking energy: -184.386 Base-Backbone interact. energy: -0.002 local terms energy: -166.366363 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -643.831974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.831974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.091854 (E_RNA) where: Base-Base interactions energy: -474.691 where: short stacking energy: -181.436 Base-Backbone interact. energy: -0.575 local terms energy: -168.826410 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -629.207962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.207962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.595415 (E_RNA) where: Base-Base interactions energy: -468.154 where: short stacking energy: -176.463 Base-Backbone interact. energy: -0.238 local terms energy: -161.202952 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.547 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -623.009460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.009460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.369139 (E_RNA) where: Base-Base interactions energy: -470.508 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.002 local terms energy: -152.858639 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.558 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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -619.334961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.334961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.646474 (E_RNA) where: Base-Base interactions energy: -464.494 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.004 local terms energy: -155.148750 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -624.229927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.229927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.394698 (E_RNA) where: Base-Base interactions energy: -465.593 where: short stacking energy: -179.889 Base-Backbone interact. energy: -0.239 local terms energy: -158.562764 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.511 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -604.793720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148752 (E_RNA) where: Base-Base interactions energy: -454.496 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.004 local terms energy: -150.648300 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -582.192041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.192041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.492654 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.280 local terms energy: -132.634266 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -584.299030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626624 (E_RNA) where: Base-Base interactions energy: -456.504 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.005 local terms energy: -128.117406 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -46.340 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -585.093757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.093757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.215662 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.366 local terms energy: -140.074777 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -46.986 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -649.939192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.939192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.116122 (E_RNA) where: Base-Base interactions energy: -487.140 where: short stacking energy: -189.160 Base-Backbone interact. energy: -0.042 local terms energy: -162.933905 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -644.336809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.336809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.522387 (E_RNA) where: Base-Base interactions energy: -476.549 where: short stacking energy: -184.199 Base-Backbone interact. energy: -0.001 local terms energy: -167.972597 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -637.705097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.705097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.743153 (E_RNA) where: Base-Base interactions energy: -482.708 where: short stacking energy: -183.635 Base-Backbone interact. energy: -0.001 local terms energy: -155.034677 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -627.388166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.388166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.618814 (E_RNA) where: Base-Base interactions energy: -471.230 where: short stacking energy: -181.928 Base-Backbone interact. energy: -0.043 local terms energy: -156.346438 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.045 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: 370 Temperature: 1.100000 Total energy: -621.884358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.884358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.154982 (E_RNA) where: Base-Base interactions energy: -459.892 where: short stacking energy: -178.526 Base-Backbone interact. energy: -0.198 local terms energy: -162.065459 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -613.800892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.800892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.954767 (E_RNA) where: Base-Base interactions energy: -459.126 where: short stacking energy: -177.925 Base-Backbone interact. energy: -0.532 local terms energy: -154.296313 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -596.680596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.934865 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.001 local terms energy: -149.941368 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -43.885 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -602.657524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.657524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861937 (E_RNA) where: Base-Base interactions energy: -451.254 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.011 local terms energy: -151.596831 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -597.878019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446664 (E_RNA) where: Base-Base interactions energy: -460.664 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.013 local terms energy: -137.770111 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -575.976989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.976989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.341323 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -165.761 Base-Backbone interact. energy: -1.044 local terms energy: -132.911710 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -46.711 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -652.654629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.654629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.801353 (E_RNA) where: Base-Base interactions energy: -487.668 where: short stacking energy: -189.251 Base-Backbone interact. energy: -0.002 local terms energy: -165.131198 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -631.627688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.627688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.680516 (E_RNA) where: Base-Base interactions energy: -472.712 where: short stacking energy: -178.677 Base-Backbone interact. energy: -0.043 local terms energy: -158.925782 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.759 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: 371 Temperature: 1.000000 Total energy: -626.318226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.318226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.414775 (E_RNA) where: Base-Base interactions energy: -461.778 where: short stacking energy: -178.347 Base-Backbone interact. energy: -0.002 local terms energy: -164.634818 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -628.276401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.276401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.625210 (E_RNA) where: Base-Base interactions energy: -473.003 where: short stacking energy: -184.892 Base-Backbone interact. energy: -0.013 local terms energy: -155.609027 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -46.968 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -619.664516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.664516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.428759 (E_RNA) where: Base-Base interactions energy: -463.543 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.002 local terms energy: -156.883691 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -609.219750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.219750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.469401 (E_RNA) where: Base-Base interactions energy: -463.926 where: short stacking energy: -176.354 Base-Backbone interact. energy: -0.590 local terms energy: -144.953353 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -601.880049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331940 (E_RNA) where: Base-Base interactions energy: -446.739 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.575 local terms energy: -155.017072 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -47.787 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -588.940454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139997 (E_RNA) where: Base-Base interactions energy: -448.441 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.168 local terms energy: -140.530607 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -585.893965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516400 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.001 local terms energy: -143.720680 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -578.168260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.276328 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.255 local terms energy: -128.016257 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -47.430 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -650.102802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.102802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.245257 (E_RNA) where: Base-Base interactions energy: -479.557 where: short stacking energy: -184.175 Base-Backbone interact. energy: -0.001 local terms energy: -170.686880 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -48.013 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -633.417526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.417526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.660569 (E_RNA) where: Base-Base interactions energy: -474.256 where: short stacking energy: -178.695 Base-Backbone interact. energy: -0.042 local terms energy: -160.682664 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -637.118327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.118327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.317604 (E_RNA) where: Base-Base interactions energy: -482.035 where: short stacking energy: -187.179 Base-Backbone interact. energy: -0.000 local terms energy: -155.281913 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -623.040390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.040390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.363629 (E_RNA) where: Base-Base interactions energy: -463.114 where: short stacking energy: -178.223 Base-Backbone interact. energy: -0.001 local terms energy: -160.249042 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -599.772685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.772685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.718184 (E_RNA) where: Base-Base interactions energy: -450.324 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.000 local terms energy: -150.394216 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.945 (S_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: 372 Temperature: 1.150000 Total energy: -621.365256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.365256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.096352 (E_RNA) where: Base-Base interactions energy: -459.550 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.395 local terms energy: -162.151661 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.855 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: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -592.862207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952912 (E_RNA) where: Base-Base interactions energy: -461.457 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.025 local terms energy: -131.471241 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -48.515 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -592.246919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.246919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405194 (E_RNA) where: Base-Base interactions energy: -448.289 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.043 local terms energy: -144.072908 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -46.741 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -588.383804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561423 (E_RNA) where: Base-Base interactions energy: -451.547 where: short stacking energy: -171.609 Base-Backbone interact. energy: -1.163 local terms energy: -135.851781 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -46.273 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -580.178246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322387 (E_RNA) where: Base-Base interactions energy: -445.575 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.125 local terms energy: -134.622423 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -51.566 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -647.872791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.872791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.139796 (E_RNA) where: Base-Base interactions energy: -476.330 where: short stacking energy: -182.957 Base-Backbone interact. energy: -0.000 local terms energy: -171.809750 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -642.582332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.582332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.673835 (E_RNA) where: Base-Base interactions energy: -475.154 where: short stacking energy: -178.829 Base-Backbone interact. energy: -0.122 local terms energy: -167.397593 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.698 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -639.419927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.419927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.462421 (E_RNA) where: Base-Base interactions energy: -471.741 where: short stacking energy: -180.600 Base-Backbone interact. energy: -0.001 local terms energy: -167.720008 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -51.222 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -623.061356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.061356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.306721 (E_RNA) where: Base-Base interactions energy: -464.054 where: short stacking energy: -181.253 Base-Backbone interact. energy: -0.002 local terms energy: -159.251576 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.132 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: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -603.879734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010260 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.710 local terms energy: -153.682732 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -606.446231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.446231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794931 (E_RNA) where: Base-Base interactions energy: -452.242 where: short stacking energy: -168.563 Base-Backbone interact. energy: 0.237 local terms energy: -154.789753 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.776 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -614.960160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.960160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.413246 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -176.066 Base-Backbone interact. energy: -0.002 local terms energy: -154.157084 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -587.775241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.775241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043470 (E_RNA) where: Base-Base interactions energy: -444.069 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.520 local terms energy: -143.454313 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -593.474400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.141835 (E_RNA) where: Base-Base interactions energy: -451.703 where: short stacking energy: -176.631 Base-Backbone interact. energy: -0.002 local terms energy: -142.437133 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.260 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: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -582.456983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118449 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.007 local terms energy: -142.151682 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -647.282428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.282428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.555545 (E_RNA) where: Base-Base interactions energy: -477.041 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.279 local terms energy: -170.235699 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -50.498 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -636.824661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.824661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.059348 (E_RNA) where: Base-Base interactions energy: -478.193 where: short stacking energy: -183.775 Base-Backbone interact. energy: -0.528 local terms energy: -158.338750 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -641.134913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.134913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.624911 (E_RNA) where: Base-Base interactions energy: -476.458 where: short stacking energy: -181.411 Base-Backbone interact. energy: -0.000 local terms energy: -165.166390 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.566 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -629.097891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.097891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.369789 (E_RNA) where: Base-Base interactions energy: -472.258 where: short stacking energy: -184.117 Base-Backbone interact. energy: -0.003 local terms energy: -157.109224 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -619.611520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.611520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.867173 (E_RNA) where: Base-Base interactions energy: -465.063 where: short stacking energy: -183.421 Base-Backbone interact. energy: -0.041 local terms energy: -154.763154 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -46.936 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -592.320295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597444 (E_RNA) where: Base-Base interactions energy: -446.741 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.640 local terms energy: -145.216367 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -47.920 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -589.149827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.597578 (E_RNA) where: Base-Base interactions energy: -448.320 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.173 local terms energy: -141.104171 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -607.087730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.087730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631212 (E_RNA) where: Base-Base interactions energy: -454.788 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.002 local terms energy: -152.841116 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -597.646088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.756630 (E_RNA) where: Base-Base interactions energy: -457.485 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.502 local terms energy: -139.770528 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.313 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -573.617564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.617564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.828380 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.226 local terms energy: -133.401959 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -46.788 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -647.041227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.041227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.376063 (E_RNA) where: Base-Base interactions energy: -479.221 where: short stacking energy: -184.132 Base-Backbone interact. energy: -0.575 local terms energy: -167.580142 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -640.850538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.850538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.399614 (E_RNA) where: Base-Base interactions energy: -473.219 where: short stacking energy: -183.795 Base-Backbone interact. energy: -0.281 local terms energy: -169.738335 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -637.336631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.336631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.579942 (E_RNA) where: Base-Base interactions energy: -474.506 where: short stacking energy: -182.134 Base-Backbone interact. energy: -0.000 local terms energy: -163.073781 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -626.818970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.818970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.075171 (E_RNA) where: Base-Base interactions energy: -469.510 where: short stacking energy: -180.362 Base-Backbone interact. energy: -0.162 local terms energy: -157.403354 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -616.365257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.365257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.451973 (E_RNA) where: Base-Base interactions energy: -466.461 where: short stacking energy: -181.217 Base-Backbone interact. energy: -0.001 local terms energy: -149.989926 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.189 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -606.870481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.870481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012790 (E_RNA) where: Base-Base interactions energy: -460.590 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.332 local terms energy: -146.091444 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -46.874 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -600.612433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.612433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971303 (E_RNA) where: Base-Base interactions energy: -458.939 where: short stacking energy: -175.368 Base-Backbone interact. energy: -0.360 local terms energy: -141.671600 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -600.331288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.331288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482135 (E_RNA) where: Base-Base interactions energy: -446.541 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.123 local terms energy: -153.818188 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.928 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: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -589.348832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.348832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948305 (E_RNA) where: Base-Base interactions energy: -452.319 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.632 local terms energy: -136.996833 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -572.183021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790886 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.013 local terms energy: -140.646444 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -48.717 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -646.580897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.580897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.797695 (E_RNA) where: Base-Base interactions energy: -480.473 where: short stacking energy: -180.616 Base-Backbone interact. energy: -0.156 local terms energy: -166.168738 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -647.192802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.192802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.531142 (E_RNA) where: Base-Base interactions energy: -477.652 where: short stacking energy: -181.274 Base-Backbone interact. energy: -0.001 local terms energy: -170.807199 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -634.877652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.877652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.303986 (E_RNA) where: Base-Base interactions energy: -477.042 where: short stacking energy: -183.362 Base-Backbone interact. energy: -0.198 local terms energy: -158.064052 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -47.750 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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -635.316464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.316464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.557734 (E_RNA) where: Base-Base interactions energy: -478.549 where: short stacking energy: -178.189 Base-Backbone interact. energy: -0.001 local terms energy: -157.008212 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -609.379873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.379873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.517846 (E_RNA) where: Base-Base interactions energy: -461.111 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.001 local terms energy: -148.405645 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -612.200797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.200797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.345008 (E_RNA) where: Base-Base interactions energy: -459.640 where: short stacking energy: -176.366 Base-Backbone interact. energy: -0.001 local terms energy: -152.704050 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -609.238166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.238166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464083 (E_RNA) where: Base-Base interactions energy: -449.164 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.001 local terms energy: -160.299368 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -45.104 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: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -602.679806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.679806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989435 (E_RNA) where: Base-Base interactions energy: -460.729 where: short stacking energy: -179.304 Base-Backbone interact. energy: -0.001 local terms energy: -142.788826 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -592.883271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321266 (E_RNA) where: Base-Base interactions energy: -451.146 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.141 local terms energy: -142.034837 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -609.573083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.573083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.915707 (E_RNA) where: Base-Base interactions energy: -450.740 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.280 local terms energy: -158.895736 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -649.633755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.633755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.748718 (E_RNA) where: Base-Base interactions energy: -483.811 where: short stacking energy: -184.657 Base-Backbone interact. energy: -0.415 local terms energy: -165.523393 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.466 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -643.460759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.460759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.568753 (E_RNA) where: Base-Base interactions energy: -474.043 where: short stacking energy: -182.219 Base-Backbone interact. energy: -0.127 local terms energy: -169.399117 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -50.145 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -635.857322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.857322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.045305 (E_RNA) where: Base-Base interactions energy: -471.122 where: short stacking energy: -186.222 Base-Backbone interact. energy: -0.000 local terms energy: -164.922877 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.270 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: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -636.917543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.917543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.095494 (E_RNA) where: Base-Base interactions energy: -472.973 where: short stacking energy: -179.120 Base-Backbone interact. energy: -0.212 local terms energy: -164.812788 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -616.029893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.029893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.150685 (E_RNA) where: Base-Base interactions energy: -465.304 where: short stacking energy: -178.559 Base-Backbone interact. energy: -0.028 local terms energy: -150.818888 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.188 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -614.440827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.440827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.798408 (E_RNA) where: Base-Base interactions energy: -465.887 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.453 local terms energy: -148.458814 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -47.375 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: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -603.797603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.797603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070293 (E_RNA) where: Base-Base interactions energy: -459.961 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.435 local terms energy: -143.674267 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.220 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: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -614.187861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.187861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.375558 (E_RNA) where: Base-Base interactions energy: -459.033 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.001 local terms energy: -155.341404 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -50.269 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -590.826567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076754 (E_RNA) where: Base-Base interactions energy: -457.073 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.000 local terms energy: -134.387846 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -581.228885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665570 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.010 local terms energy: -138.249815 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -655.331539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.331539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.369594 (E_RNA) where: Base-Base interactions energy: -486.587 where: short stacking energy: -186.405 Base-Backbone interact. energy: -0.156 local terms energy: -168.626442 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -640.002065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.002065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.163257 (E_RNA) where: Base-Base interactions energy: -479.608 where: short stacking energy: -180.626 Base-Backbone interact. energy: -0.001 local terms energy: -163.224464 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -628.601379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.601379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.705277 (E_RNA) where: Base-Base interactions energy: -471.688 where: short stacking energy: -181.621 Base-Backbone interact. energy: -0.190 local terms energy: -156.827926 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -623.667668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.667668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.713510 (E_RNA) where: Base-Base interactions energy: -471.635 where: short stacking energy: -181.703 Base-Backbone interact. energy: -0.123 local terms energy: -151.954819 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -612.946052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.946052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.112876 (E_RNA) where: Base-Base interactions energy: -451.784 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.001 local terms energy: -161.327044 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -610.099560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.099560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.309915 (E_RNA) where: Base-Base interactions energy: -462.463 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.000 local terms energy: -147.846151 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -46.640 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -597.765550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482689 (E_RNA) where: Base-Base interactions energy: -451.161 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.005 local terms energy: -147.317131 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -594.076709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.076709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.645323 (E_RNA) where: Base-Base interactions energy: -451.205 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.003 local terms energy: -143.436809 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -587.305999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.211358 (E_RNA) where: Base-Base interactions energy: -447.031 where: short stacking energy: -175.944 Base-Backbone interact. energy: -0.002 local terms energy: -141.177780 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -48.399 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -576.297076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707174 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.000 local terms energy: -141.594747 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -651.651182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.651182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.755868 (E_RNA) where: Base-Base interactions energy: -481.858 where: short stacking energy: -185.701 Base-Backbone interact. energy: -0.238 local terms energy: -169.660074 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.689 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -638.917056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.917056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.123368 (E_RNA) where: Base-Base interactions energy: -473.018 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.001 local terms energy: -166.104416 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -632.857997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.857997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.025688 (E_RNA) where: Base-Base interactions energy: -472.250 where: short stacking energy: -178.853 Base-Backbone interact. energy: -0.124 local terms energy: -160.651214 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -620.651906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.651906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.845875 (E_RNA) where: Base-Base interactions energy: -465.489 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.435 local terms energy: -154.921348 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -620.224676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.224676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.359539 (E_RNA) where: Base-Base interactions energy: -459.736 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.004 local terms energy: -160.618982 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.378 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -605.722369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.722369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.935370 (E_RNA) where: Base-Base interactions energy: -463.521 where: short stacking energy: -179.697 Base-Backbone interact. energy: -0.213 local terms energy: -142.245164 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -608.345723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.345723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914904 (E_RNA) where: Base-Base interactions energy: -452.347 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.000 local terms energy: -156.567261 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -601.891366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.339571 (E_RNA) where: Base-Base interactions energy: -452.906 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.290 local terms energy: -149.143957 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -51.164 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: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -586.592601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.592601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080370 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.002 local terms energy: -153.080525 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -591.595351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.595351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974863 (E_RNA) where: Base-Base interactions energy: -446.826 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.403 local terms energy: -144.746059 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -47.449 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -642.537282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.537282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.582164 (E_RNA) where: Base-Base interactions energy: -477.229 where: short stacking energy: -182.407 Base-Backbone interact. energy: -0.122 local terms energy: -165.230637 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -639.281628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.281628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.462604 (E_RNA) where: Base-Base interactions energy: -472.612 where: short stacking energy: -177.119 Base-Backbone interact. energy: -0.000 local terms energy: -166.850019 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.195 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: 380 Temperature: 1.000000 Total energy: -636.231289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.231289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.397231 (E_RNA) where: Base-Base interactions energy: -473.881 where: short stacking energy: -182.531 Base-Backbone interact. energy: -0.001 local terms energy: -162.514972 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.916 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -627.696613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.853695 (E_RNA) where: Base-Base interactions energy: -470.641 where: short stacking energy: -183.679 Base-Backbone interact. energy: -0.239 local terms energy: -156.978900 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -606.442503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648470 (E_RNA) where: Base-Base interactions energy: -457.744 where: short stacking energy: -175.033 Base-Backbone interact. energy: -0.172 local terms energy: -148.732061 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -616.904799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.904799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.513676 (E_RNA) where: Base-Base interactions energy: -464.947 where: short stacking energy: -182.553 Base-Backbone interact. energy: -0.124 local terms energy: -152.442062 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -603.959851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.959851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475248 (E_RNA) where: Base-Base interactions energy: -467.897 where: short stacking energy: -181.653 Base-Backbone interact. energy: -0.002 local terms energy: -136.576311 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -604.904751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.904751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045576 (E_RNA) where: Base-Base interactions energy: -459.847 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.002 local terms energy: -145.196072 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -47.558 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -597.146073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.729001 (E_RNA) where: Base-Base interactions energy: -448.416 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.911 local terms energy: -148.401942 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -587.484160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078079 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.290 local terms energy: -144.267864 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -648.307158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.307158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.337094 (E_RNA) where: Base-Base interactions energy: -483.359 where: short stacking energy: -186.152 Base-Backbone interact. energy: -0.001 local terms energy: -164.977452 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -644.815246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.815246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.928647 (E_RNA) where: Base-Base interactions energy: -473.229 where: short stacking energy: -183.222 Base-Backbone interact. energy: -0.001 local terms energy: -171.698608 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -50.952 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -621.926729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.926729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.103660 (E_RNA) where: Base-Base interactions energy: -470.812 where: short stacking energy: -179.000 Base-Backbone interact. energy: -0.001 local terms energy: -151.290543 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.099 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: 381 Temperature: 1.050000 Total energy: -626.021364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.021364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.307476 (E_RNA) where: Base-Base interactions energy: -470.715 where: short stacking energy: -182.679 Base-Backbone interact. energy: -0.280 local terms energy: -155.313063 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -610.393608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.393608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.544223 (E_RNA) where: Base-Base interactions energy: -453.208 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.000 local terms energy: -157.335415 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -49.210 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -616.903411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.903411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.194297 (E_RNA) where: Base-Base interactions energy: -465.453 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.003 local terms energy: -151.738147 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -601.859308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050742 (E_RNA) where: Base-Base interactions energy: -461.597 where: short stacking energy: -177.265 Base-Backbone interact. energy: -0.125 local terms energy: -140.328916 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -592.845350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252353 (E_RNA) where: Base-Base interactions energy: -449.491 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.000 local terms energy: -143.761129 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -45.186 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: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -595.158503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370994 (E_RNA) where: Base-Base interactions energy: -448.757 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.613575 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -47.852 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -586.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945716 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.914 local terms energy: -147.030748 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -44.882 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -653.674336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.674336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.718413 (E_RNA) where: Base-Base interactions energy: -486.044 where: short stacking energy: -183.703 Base-Backbone interact. energy: -0.314 local terms energy: -167.360512 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.292 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: 382 Temperature: 0.950000 Total energy: -646.796656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.796656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.882701 (E_RNA) where: Base-Base interactions energy: -477.505 where: short stacking energy: -184.642 Base-Backbone interact. energy: -0.163 local terms energy: -169.214867 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -632.275417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.275417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.430660 (E_RNA) where: Base-Base interactions energy: -478.790 where: short stacking energy: -182.616 Base-Backbone interact. energy: -0.001 local terms energy: -153.640196 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.726 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: 382 Temperature: 1.050000 Total energy: -630.172182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.172182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.517565 (E_RNA) where: Base-Base interactions energy: -470.641 where: short stacking energy: -180.034 Base-Backbone interact. energy: -0.074 local terms energy: -159.802125 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -619.492475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.492475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.713254 (E_RNA) where: Base-Base interactions energy: -465.592 where: short stacking energy: -180.543 Base-Backbone interact. energy: -0.216 local terms energy: -153.945562 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -605.181853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.181853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770660 (E_RNA) where: Base-Base interactions energy: -455.015 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.283 local terms energy: -150.486695 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -603.456207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767995 (E_RNA) where: Base-Base interactions energy: -451.500 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.001 local terms energy: -152.267169 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -606.913935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083231 (E_RNA) where: Base-Base interactions energy: -462.816 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.000 local terms energy: -144.267054 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -600.380357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537445 (E_RNA) where: Base-Base interactions energy: -453.728 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.292 local terms energy: -146.516837 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -50.586 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -585.168238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311033 (E_RNA) where: Base-Base interactions energy: -444.415 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.291 local terms energy: -140.604835 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -47.288 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: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -647.117398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.117398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.307211 (E_RNA) where: Base-Base interactions energy: -477.715 where: short stacking energy: -185.573 Base-Backbone interact. energy: -0.287 local terms energy: -169.304423 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.667 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -642.939154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.939154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.067634 (E_RNA) where: Base-Base interactions energy: -478.437 where: short stacking energy: -184.070 Base-Backbone interact. energy: -0.004 local terms energy: -164.626754 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -51.788 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: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -628.487680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.487680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.841175 (E_RNA) where: Base-Base interactions energy: -478.263 where: short stacking energy: -180.850 Base-Backbone interact. energy: -0.001 local terms energy: -150.577003 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -624.107737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.107737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.593167 (E_RNA) where: Base-Base interactions energy: -464.842 where: short stacking energy: -177.907 Base-Backbone interact. energy: -0.041 local terms energy: -159.710726 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -625.369614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.369614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.629888 (E_RNA) where: Base-Base interactions energy: -467.769 where: short stacking energy: -179.563 Base-Backbone interact. energy: -0.123 local terms energy: -158.802487 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -613.897426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.897426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.194542 (E_RNA) where: Base-Base interactions energy: -462.006 where: short stacking energy: -178.824 Base-Backbone interact. energy: -0.290 local terms energy: -153.022813 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -603.140036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434887 (E_RNA) where: Base-Base interactions energy: -465.579 where: short stacking energy: -177.343 Base-Backbone interact. energy: -0.787 local terms energy: -137.069633 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -599.973221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330021 (E_RNA) where: Base-Base interactions energy: -451.530 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.632 local terms energy: -148.168315 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -583.874253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829525 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.369 local terms energy: -137.592864 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -581.641868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837736 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.000 local terms energy: -138.146749 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -45.546 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -652.647875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.647875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.978851 (E_RNA) where: Base-Base interactions energy: -480.881 where: short stacking energy: -186.940 Base-Backbone interact. energy: -0.265 local terms energy: -171.846253 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -639.262741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.262741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.565601 (E_RNA) where: Base-Base interactions energy: -466.885 where: short stacking energy: -175.557 Base-Backbone interact. energy: -0.001 local terms energy: -172.679460 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -51.222 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -622.560785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.560785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.626380 (E_RNA) where: Base-Base interactions energy: -456.706 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.122 local terms energy: -165.798215 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -630.321678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.321678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.471585 (E_RNA) where: Base-Base interactions energy: -480.569 where: short stacking energy: -179.798 Base-Backbone interact. energy: -0.198 local terms energy: -149.705018 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.443 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -629.381406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.381406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.615273 (E_RNA) where: Base-Base interactions energy: -471.657 where: short stacking energy: -181.725 Base-Backbone interact. energy: -0.000 local terms energy: -157.957916 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -51.078 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -617.844583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.844583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.019640 (E_RNA) where: Base-Base interactions energy: -467.807 where: short stacking energy: -182.239 Base-Backbone interact. energy: -0.240 local terms energy: -149.973305 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.728 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -603.922524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.211024 (E_RNA) where: Base-Base interactions energy: -454.484 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.003 local terms energy: -149.724160 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -589.509300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.509300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034764 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.003 local terms energy: -150.982325 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -585.286512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.615794 (E_RNA) where: Base-Base interactions energy: -446.918 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.002 local terms energy: -138.696736 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -47.962 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -586.508197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084789 (E_RNA) where: Base-Base interactions energy: -451.063 where: short stacking energy: -179.321 Base-Backbone interact. energy: -0.001 local terms energy: -136.021288 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -645.658438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.658438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.043788 (E_RNA) where: Base-Base interactions energy: -477.233 where: short stacking energy: -180.660 Base-Backbone interact. energy: -0.000 local terms energy: -168.810456 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -638.072595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.072595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.267961 (E_RNA) where: Base-Base interactions energy: -470.850 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.943 local terms energy: -166.475595 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -636.302285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.302285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.447016 (E_RNA) where: Base-Base interactions energy: -477.691 where: short stacking energy: -183.344 Base-Backbone interact. energy: -0.002 local terms energy: -158.754199 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -632.502860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.502860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.971217 (E_RNA) where: Base-Base interactions energy: -472.035 where: short stacking energy: -179.863 Base-Backbone interact. energy: -0.000 local terms energy: -160.936402 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -615.083697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.083697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.710914 (E_RNA) where: Base-Base interactions energy: -459.953 where: short stacking energy: -175.796 Base-Backbone interact. energy: -0.002 local terms energy: -155.755688 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -611.128274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.128274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.423145 (E_RNA) where: Base-Base interactions energy: -460.823 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.002 local terms energy: -150.598074 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.457 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -607.540237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.540237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003696 (E_RNA) where: Base-Base interactions energy: -461.886 where: short stacking energy: -179.968 Base-Backbone interact. energy: -0.001 local terms energy: -146.117311 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -613.865727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.865727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.158583 (E_RNA) where: Base-Base interactions energy: -456.900 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.000 local terms energy: -157.258312 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -591.982262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312858 (E_RNA) where: Base-Base interactions energy: -443.543 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.003 local terms energy: -148.766659 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -594.277955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000939 (E_RNA) where: Base-Base interactions energy: -453.036 where: short stacking energy: -174.001 Base-Backbone interact. energy: -0.004 local terms energy: -141.961411 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -646.498214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.498214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.864064 (E_RNA) where: Base-Base interactions energy: -484.775 where: short stacking energy: -187.221 Base-Backbone interact. energy: -0.156 local terms energy: -161.933458 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -51.281 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: 386 Temperature: 0.950000 Total energy: -645.479726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.479726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.626617 (E_RNA) where: Base-Base interactions energy: -479.316 where: short stacking energy: -181.776 Base-Backbone interact. energy: -0.623 local terms energy: -165.687242 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -635.540609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.540609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.615746 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -182.197 Base-Backbone interact. energy: -0.402 local terms energy: -163.106684 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -616.324753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.324753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.674706 (E_RNA) where: Base-Base interactions energy: -457.451 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.296 local terms energy: -158.944273 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -619.812469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.812469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.149569 (E_RNA) where: Base-Base interactions energy: -472.723 where: short stacking energy: -177.109 Base-Backbone interact. energy: -0.399 local terms energy: -147.027118 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -45.174 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -617.774857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.774857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.380071 (E_RNA) where: Base-Base interactions energy: -461.533 where: short stacking energy: -179.647 Base-Backbone interact. energy: -0.000 local terms energy: -156.846947 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -597.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581959 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.199 local terms energy: -150.005959 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -614.772678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.772678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.348963 (E_RNA) where: Base-Base interactions energy: -458.164 where: short stacking energy: -178.711 Base-Backbone interact. energy: -0.003 local terms energy: -157.182745 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -590.421073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.421073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679949 (E_RNA) where: Base-Base interactions energy: -451.733 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.168 local terms energy: -138.778901 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.310 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: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -576.888514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257214 (E_RNA) where: Base-Base interactions energy: -443.065 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.211 local terms energy: -133.980718 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -649.525174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.525174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.744679 (E_RNA) where: Base-Base interactions energy: -480.078 where: short stacking energy: -181.779 Base-Backbone interact. energy: -0.000 local terms energy: -169.666630 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.186 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: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -643.679985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.679985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.071371 (E_RNA) where: Base-Base interactions energy: -471.934 where: short stacking energy: -180.170 Base-Backbone interact. energy: -0.003 local terms energy: -172.144930 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.391 (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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -635.392135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.392135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.778763 (E_RNA) where: Base-Base interactions energy: -483.991 where: short stacking energy: -186.102 Base-Backbone interact. energy: -0.000 local terms energy: -151.786937 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -46.860 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -622.211969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.211969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.601375 (E_RNA) where: Base-Base interactions energy: -472.416 where: short stacking energy: -180.411 Base-Backbone interact. energy: -0.004 local terms energy: -151.270477 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -619.535036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.535036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.865512 (E_RNA) where: Base-Base interactions energy: -469.999 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.002 local terms energy: -149.865170 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -624.581594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.581594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.716500 (E_RNA) where: Base-Base interactions energy: -470.718 where: short stacking energy: -181.837 Base-Backbone interact. energy: -0.242 local terms energy: -153.756179 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -615.629434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.629434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.964187 (E_RNA) where: Base-Base interactions energy: -456.189 where: short stacking energy: -175.306 Base-Backbone interact. energy: -0.001 local terms energy: -159.774214 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -598.422748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532695 (E_RNA) where: Base-Base interactions energy: -453.797 where: short stacking energy: -175.368 Base-Backbone interact. energy: -0.213 local terms energy: -144.522096 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.069 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -598.623628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.623628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.136293 (E_RNA) where: Base-Base interactions energy: -456.480 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.002 local terms energy: -142.654545 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -600.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.374584 (E_RNA) where: Base-Base interactions energy: -447.893 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.000 local terms energy: -152.481475 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -650.138545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.138545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.394114 (E_RNA) where: Base-Base interactions energy: -477.544 where: short stacking energy: -184.392 Base-Backbone interact. energy: -0.517 local terms energy: -172.332814 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -48.977 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -632.341150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.341150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.461260 (E_RNA) where: Base-Base interactions energy: -478.167 where: short stacking energy: -178.954 Base-Backbone interact. energy: -0.001 local terms energy: -154.292971 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -52.311 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -627.716005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.716005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.061680 (E_RNA) where: Base-Base interactions energy: -470.039 where: short stacking energy: -181.746 Base-Backbone interact. energy: -0.280 local terms energy: -157.742725 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -626.021739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.021739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.455858 (E_RNA) where: Base-Base interactions energy: -467.005 where: short stacking energy: -178.832 Base-Backbone interact. energy: -0.123 local terms energy: -159.529183 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -613.745379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.745379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979088 (E_RNA) where: Base-Base interactions energy: -461.049 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.197 local terms energy: -152.733034 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -47.659 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -621.753847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.753847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.052869 (E_RNA) where: Base-Base interactions energy: -461.387 where: short stacking energy: -173.763 Base-Backbone interact. energy: -0.041 local terms energy: -160.624514 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.100 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: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -595.462081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109956 (E_RNA) where: Base-Base interactions energy: -456.242 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.002 local terms energy: -139.866671 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -605.177864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699450 (E_RNA) where: Base-Base interactions energy: -452.781 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.123 local terms energy: -152.794851 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -602.974049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.974049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.453602 (E_RNA) where: Base-Base interactions energy: -455.447 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.280 local terms energy: -147.727327 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -46.787 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -583.245456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.180221 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.229 local terms energy: -150.018700 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.264 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -641.293256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.293256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.522808 (E_RNA) where: Base-Base interactions energy: -479.617 where: short stacking energy: -184.176 Base-Backbone interact. energy: -0.008 local terms energy: -161.898274 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -51.160 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: 389 Temperature: 0.950000 Total energy: -633.884639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.884639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.153006 (E_RNA) where: Base-Base interactions energy: -472.410 where: short stacking energy: -179.458 Base-Backbone interact. energy: -0.240 local terms energy: -161.502796 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -648.287376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.287376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.610846 (E_RNA) where: Base-Base interactions energy: -483.265 where: short stacking energy: -187.122 Base-Backbone interact. energy: -0.003 local terms energy: -165.342854 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.985 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -619.949729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.949729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.283868 (E_RNA) where: Base-Base interactions energy: -464.161 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.239 local terms energy: -157.097195 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -627.830986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.830986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.947621 (E_RNA) where: Base-Base interactions energy: -472.184 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.000 local terms energy: -155.763446 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -609.582816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.582816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775134 (E_RNA) where: Base-Base interactions energy: -454.967 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.005 local terms energy: -155.087117 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -599.208604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737976 (E_RNA) where: Base-Base interactions energy: -450.621 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.240 local terms energy: -148.877508 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -599.806233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721709 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.002 local terms energy: -150.947098 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -601.638478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.268744 (E_RNA) where: Base-Base interactions energy: -451.852 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.001 local terms energy: -150.416060 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -49.873 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -591.799870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950570 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.130 local terms energy: -148.305425 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -644.616657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.616657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.732914 (E_RNA) where: Base-Base interactions energy: -481.091 where: short stacking energy: -182.437 Base-Backbone interact. energy: -0.001 local terms energy: -163.898313 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -639.325195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.325195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.523627 (E_RNA) where: Base-Base interactions energy: -478.572 where: short stacking energy: -183.246 Base-Backbone interact. energy: -0.042 local terms energy: -160.910135 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -46.778 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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -639.887367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.887367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.107077 (E_RNA) where: Base-Base interactions energy: -483.135 where: short stacking energy: -184.008 Base-Backbone interact. energy: -0.001 local terms energy: -156.970747 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -630.314023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.314023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.393415 (E_RNA) where: Base-Base interactions energy: -471.531 where: short stacking energy: -178.709 Base-Backbone interact. energy: -0.012 local terms energy: -158.850088 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.549 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -617.307020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.307020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.715134 (E_RNA) where: Base-Base interactions energy: -457.742 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.002 local terms energy: -160.614291 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.408 (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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -611.546073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.546073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.745686 (E_RNA) where: Base-Base interactions energy: -465.191 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.001 local terms energy: -146.552906 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -46.378 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -599.405173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.783294 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.005 local terms energy: -154.980811 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -610.957054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.957054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.138399 (E_RNA) where: Base-Base interactions energy: -456.068 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.069366 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -602.208001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.453831 (E_RNA) where: Base-Base interactions energy: -463.498 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.002 local terms energy: -139.315736 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -589.754949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533782 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.000 local terms energy: -158.260672 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -647.496916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.496916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.652166 (E_RNA) where: Base-Base interactions energy: -483.483 where: short stacking energy: -181.536 Base-Backbone interact. energy: -0.041 local terms energy: -164.127954 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -639.264481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.264481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.442286 (E_RNA) where: Base-Base interactions energy: -477.050 where: short stacking energy: -181.540 Base-Backbone interact. energy: -0.299 local terms energy: -162.093071 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.802 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: 391 Temperature: 1.000000 Total energy: -636.459349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.459349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.625800 (E_RNA) where: Base-Base interactions energy: -474.332 where: short stacking energy: -177.639 Base-Backbone interact. energy: -0.009 local terms energy: -162.284559 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.459 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -634.642882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.642882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.953164 (E_RNA) where: Base-Base interactions energy: -474.300 where: short stacking energy: -176.270 Base-Backbone interact. energy: -0.122 local terms energy: -160.531171 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.744 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -621.356819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.356819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.664060 (E_RNA) where: Base-Base interactions energy: -471.979 where: short stacking energy: -183.318 Base-Backbone interact. energy: -0.002 local terms energy: -149.683334 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -611.590293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.590293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.898595 (E_RNA) where: Base-Base interactions energy: -460.885 where: short stacking energy: -179.097 Base-Backbone interact. energy: -0.002 local terms energy: -151.011124 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -608.978027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.978027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.120736 (E_RNA) where: Base-Base interactions energy: -458.640 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.239 local terms energy: -150.242099 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -612.896211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.896211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.293577 (E_RNA) where: Base-Base interactions energy: -462.376 where: short stacking energy: -183.699 Base-Backbone interact. energy: -0.611 local terms energy: -150.306861 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -590.185868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632525 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.331 local terms energy: -151.017447 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -575.477195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327082 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.013 local terms energy: -137.322829 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -643.136695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.136695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.378687 (E_RNA) where: Base-Base interactions energy: -481.803 where: short stacking energy: -185.445 Base-Backbone interact. energy: -0.000 local terms energy: -161.575168 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -635.330989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.330989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.495312 (E_RNA) where: Base-Base interactions energy: -473.532 where: short stacking energy: -179.666 Base-Backbone interact. energy: -0.986 local terms energy: -160.976671 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -638.372777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.372777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.532232 (E_RNA) where: Base-Base interactions energy: -474.107 where: short stacking energy: -183.404 Base-Backbone interact. energy: -0.012 local terms energy: -164.413366 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -628.588903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.588903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.839974 (E_RNA) where: Base-Base interactions energy: -463.601 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.003 local terms energy: -165.235595 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -621.986483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.986483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.447807 (E_RNA) where: Base-Base interactions energy: -469.312 where: short stacking energy: -180.387 Base-Backbone interact. energy: -0.000 local terms energy: -153.135575 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -615.531722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.531722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.633968 (E_RNA) where: Base-Base interactions energy: -459.338 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.001 local terms energy: -156.295114 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -618.669998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.669998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.971337 (E_RNA) where: Base-Base interactions energy: -455.727 where: short stacking energy: -180.239 Base-Backbone interact. energy: -0.212 local terms energy: -163.032920 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -48.695 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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -599.611718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.611718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.041970 (E_RNA) where: Base-Base interactions energy: -455.623 where: short stacking energy: -176.614 Base-Backbone interact. energy: -0.570 local terms energy: -144.979143 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -583.245219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093977 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.211 local terms energy: -144.657402 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -569.943732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437869 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.010 local terms energy: -135.784610 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -653.919749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.919749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.108261 (E_RNA) where: Base-Base interactions energy: -474.863 where: short stacking energy: -179.346 Base-Backbone interact. energy: -0.157 local terms energy: -179.088444 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -635.798658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.798658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.022572 (E_RNA) where: Base-Base interactions energy: -476.281 where: short stacking energy: -183.699 Base-Backbone interact. energy: -0.000 local terms energy: -159.741707 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.614 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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -638.297347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.297347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.520908 (E_RNA) where: Base-Base interactions energy: -475.015 where: short stacking energy: -183.719 Base-Backbone interact. energy: -0.506 local terms energy: -162.999315 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.249 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -623.074794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.074794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.372134 (E_RNA) where: Base-Base interactions energy: -464.740 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.001 local terms energy: -158.630962 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -615.281403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.281403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.711492 (E_RNA) where: Base-Base interactions energy: -459.511 where: short stacking energy: -177.146 Base-Backbone interact. energy: -0.293 local terms energy: -155.907527 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -607.166395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.166395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.457013 (E_RNA) where: Base-Base interactions energy: -456.347 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.000 local terms energy: -151.109123 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -606.173483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.173483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937546 (E_RNA) where: Base-Base interactions energy: -460.964 where: short stacking energy: -180.271 Base-Backbone interact. energy: -0.001 local terms energy: -145.972805 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -599.768649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.004580 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.043 local terms energy: -153.659878 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -591.777470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.777470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.379022 (E_RNA) where: Base-Base interactions energy: -454.382 where: short stacking energy: -175.868 Base-Backbone interact. energy: -0.580 local terms energy: -137.417074 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -582.527041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035611 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.456 local terms energy: -140.030761 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -48.894 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -656.315025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.315025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.326868 (E_RNA) where: Base-Base interactions energy: -487.797 where: short stacking energy: -187.828 Base-Backbone interact. energy: -0.042 local terms energy: -168.488169 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.012 (S_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: -647.320174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.320174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.538444 (E_RNA) where: Base-Base interactions energy: -482.686 where: short stacking energy: -185.039 Base-Backbone interact. energy: -0.001 local terms energy: -165.263107 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -629.293734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.293734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.939254 (E_RNA) where: Base-Base interactions energy: -470.993 where: short stacking energy: -182.347 Base-Backbone interact. energy: -0.001 local terms energy: -158.946114 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.635 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: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -621.782659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.782659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.144449 (E_RNA) where: Base-Base interactions energy: -468.365 where: short stacking energy: -180.712 Base-Backbone interact. energy: -0.042 local terms energy: -153.738066 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -616.432555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.432555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.900613 (E_RNA) where: Base-Base interactions energy: -457.365 where: short stacking energy: -177.682 Base-Backbone interact. energy: -0.002 local terms energy: -159.534271 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -611.109109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.109109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.152924 (E_RNA) where: Base-Base interactions energy: -462.568 where: short stacking energy: -177.767 Base-Backbone interact. energy: -0.017 local terms energy: -148.568061 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.063 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -600.141623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.495481 (E_RNA) where: Base-Base interactions energy: -471.122 where: short stacking energy: -176.180 Base-Backbone interact. energy: -0.002 local terms energy: -129.371585 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -607.002882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.002882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.348103 (E_RNA) where: Base-Base interactions energy: -454.516 where: short stacking energy: -174.897 Base-Backbone interact. energy: -0.479 local terms energy: -153.324679 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -584.687990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019864 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.281 local terms energy: -135.675949 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.825 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -578.613746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128924 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.299 local terms energy: -138.438075 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -648.657299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.657299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.792616 (E_RNA) where: Base-Base interactions energy: -487.992 where: short stacking energy: -183.373 Base-Backbone interact. energy: -0.003 local terms energy: -160.797239 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.022 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -633.420998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.420998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.586283 (E_RNA) where: Base-Base interactions energy: -460.789 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.001 local terms energy: -173.096548 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.165 (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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -632.624675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.624675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.756920 (E_RNA) where: Base-Base interactions energy: -468.136 where: short stacking energy: -180.263 Base-Backbone interact. energy: -0.174 local terms energy: -164.446408 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -623.280716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.280716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.393540 (E_RNA) where: Base-Base interactions energy: -469.109 where: short stacking energy: -182.263 Base-Backbone interact. energy: -0.297 local terms energy: -153.987508 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.724 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -623.171597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.688117 (E_RNA) where: Base-Base interactions energy: -472.378 where: short stacking energy: -183.725 Base-Backbone interact. energy: -0.003 local terms energy: -151.307169 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -51.131 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -612.456265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.456265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.131846 (E_RNA) where: Base-Base interactions energy: -470.521 where: short stacking energy: -180.339 Base-Backbone interact. energy: -0.002 local terms energy: -142.608594 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -601.416757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.416757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.622847 (E_RNA) where: Base-Base interactions energy: -449.012 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.006 local terms energy: -152.604491 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -606.088297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.088297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.145855 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -170.855 Base-Backbone interact. energy: -1.321 local terms energy: -159.121104 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.718 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: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -576.294512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438239 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.030 local terms energy: -143.871465 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -582.771998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.993617 (E_RNA) where: Base-Base interactions energy: -452.626 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.002 local terms energy: -130.365360 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.762 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -651.227379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.227379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.360191 (E_RNA) where: Base-Base interactions energy: -480.559 where: short stacking energy: -187.931 Base-Backbone interact. energy: -0.367 local terms energy: -170.434861 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -642.753163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.753163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.336729 (E_RNA) where: Base-Base interactions energy: -475.474 where: short stacking energy: -188.514 Base-Backbone interact. energy: -0.006 local terms energy: -167.856304 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -634.019297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.019297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.191917 (E_RNA) where: Base-Base interactions energy: -473.348 where: short stacking energy: -183.076 Base-Backbone interact. energy: -0.006 local terms energy: -160.838355 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.910 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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -620.204665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.204665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.398414 (E_RNA) where: Base-Base interactions energy: -467.715 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.002 local terms energy: -152.681378 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.546 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: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -612.759536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.759536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.096131 (E_RNA) where: Base-Base interactions energy: -463.178 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.256 local terms energy: -149.662393 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -47.122 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: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -613.723040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.723040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.283924 (E_RNA) where: Base-Base interactions energy: -463.584 where: short stacking energy: -176.106 Base-Backbone interact. energy: -0.576 local terms energy: -150.123627 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -48.919 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -606.090699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.603741 (E_RNA) where: Base-Base interactions energy: -464.953 where: short stacking energy: -176.469 Base-Backbone interact. energy: -0.292 local terms energy: -141.643685 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -588.826565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111283 (E_RNA) where: Base-Base interactions energy: -450.615 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.249 local terms energy: -138.247332 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -600.500182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702041 (E_RNA) where: Base-Base interactions energy: -454.453 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.001 local terms energy: -146.248170 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -590.408880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683353 (E_RNA) where: Base-Base interactions energy: -450.405 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.041 local terms energy: -140.237062 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -46.510 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -640.494325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.494325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.870072 (E_RNA) where: Base-Base interactions energy: -482.565 where: short stacking energy: -182.474 Base-Backbone interact. energy: -0.000 local terms energy: -158.304540 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -639.585779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.585779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.725438 (E_RNA) where: Base-Base interactions energy: -468.949 where: short stacking energy: -183.004 Base-Backbone interact. energy: 1.155 local terms energy: -171.931166 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.244 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -632.841931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.841931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.543564 (E_RNA) where: Base-Base interactions energy: -474.367 where: short stacking energy: -183.438 Base-Backbone interact. energy: -0.001 local terms energy: -159.175910 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -617.805552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.805552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.067242 (E_RNA) where: Base-Base interactions energy: -476.296 where: short stacking energy: -181.759 Base-Backbone interact. energy: -0.001 local terms energy: -141.770439 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -614.431127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.431127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.695717 (E_RNA) where: Base-Base interactions energy: -465.642 where: short stacking energy: -177.897 Base-Backbone interact. energy: -0.004 local terms energy: -149.049262 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.639 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -606.035934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.035934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.573622 (E_RNA) where: Base-Base interactions energy: -453.327 where: short stacking energy: -176.306 Base-Backbone interact. energy: -0.156 local terms energy: -153.090737 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -610.176719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.420128 (E_RNA) where: Base-Base interactions energy: -454.126 where: short stacking energy: -178.440 Base-Backbone interact. energy: -0.001 local terms energy: -156.292656 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -48.808 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -590.418219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657363 (E_RNA) where: Base-Base interactions energy: -456.882 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.241 local terms energy: -133.534104 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -45.638 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -594.425293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.790334 (E_RNA) where: Base-Base interactions energy: -453.848 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.219 local terms energy: -140.723351 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -46.629 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -575.193254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.193254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735634 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.003 local terms energy: -133.696694 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -46.214 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -655.136042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.136042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.233870 (E_RNA) where: Base-Base interactions energy: -481.089 where: short stacking energy: -182.073 Base-Backbone interact. energy: -0.083 local terms energy: -174.062116 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -637.531673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.531673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.767392 (E_RNA) where: Base-Base interactions energy: -471.710 where: short stacking energy: -185.870 Base-Backbone interact. energy: -0.279 local terms energy: -166.788464 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -634.427670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.427670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.471187 (E_RNA) where: Base-Base interactions energy: -478.439 where: short stacking energy: -184.538 Base-Backbone interact. energy: -0.166 local terms energy: -155.865603 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.820 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: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -629.134667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.134667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.228698 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -177.392 Base-Backbone interact. energy: -0.158 local terms energy: -161.688803 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.976 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -616.806987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.806987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.077162 (E_RNA) where: Base-Base interactions energy: -462.769 where: short stacking energy: -179.617 Base-Backbone interact. energy: -0.241 local terms energy: -154.066631 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -613.799632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.970108 (E_RNA) where: Base-Base interactions energy: -460.977 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.010 local terms energy: -152.982955 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -608.610590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.122442 (E_RNA) where: Base-Base interactions energy: -460.238 where: short stacking energy: -177.881 Base-Backbone interact. energy: -0.197 local terms energy: -148.687465 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -593.845978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272383 (E_RNA) where: Base-Base interactions energy: -460.615 where: short stacking energy: -178.259 Base-Backbone interact. energy: -0.005 local terms energy: -133.652811 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -47.210 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: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -590.616851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005893 (E_RNA) where: Base-Base interactions energy: -453.940 where: short stacking energy: -176.654 Base-Backbone interact. energy: -0.049 local terms energy: -137.017568 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -590.670450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.670450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011935 (E_RNA) where: Base-Base interactions energy: -446.105 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.240 local terms energy: -144.667016 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.698 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -648.390985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.390985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.597290 (E_RNA) where: Base-Base interactions energy: -487.732 where: short stacking energy: -189.362 Base-Backbone interact. energy: -0.041 local terms energy: -160.824503 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -50.556 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -634.334698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.334698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.458339 (E_RNA) where: Base-Base interactions energy: -472.906 where: short stacking energy: -181.409 Base-Backbone interact. energy: -0.004 local terms energy: -161.548848 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -51.168 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -634.815790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.815790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.886763 (E_RNA) where: Base-Base interactions energy: -478.270 where: short stacking energy: -181.787 Base-Backbone interact. energy: -0.239 local terms energy: -156.377492 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.655 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -621.479996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.479996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.678270 (E_RNA) where: Base-Base interactions energy: -475.691 where: short stacking energy: -182.376 Base-Backbone interact. energy: -0.001 local terms energy: -145.986740 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.410 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -629.873921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.873921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.990090 (E_RNA) where: Base-Base interactions energy: -477.260 where: short stacking energy: -180.324 Base-Backbone interact. energy: -0.001 local terms energy: -152.729158 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.955 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -597.978686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609667 (E_RNA) where: Base-Base interactions energy: -457.852 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.000 local terms energy: -140.757298 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -605.406328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529914 (E_RNA) where: Base-Base interactions energy: -452.527 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.005 local terms energy: -152.997506 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.419 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -585.967809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.967809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467690 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.588 local terms energy: -149.924088 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -593.835393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.300305 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.002 local terms energy: -147.567911 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.216 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -582.522902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.522902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.867857 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.008 local terms energy: -141.902481 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -650.387328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.387328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.517246 (E_RNA) where: Base-Base interactions energy: -484.039 where: short stacking energy: -187.257 Base-Backbone interact. energy: -0.240 local terms energy: -166.793982 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -636.697641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.697641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.918608 (E_RNA) where: Base-Base interactions energy: -475.779 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.016 local terms energy: -161.143212 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.221 (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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -629.566065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.566065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.968394 (E_RNA) where: Base-Base interactions energy: -472.473 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.042 local terms energy: -157.453824 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -636.438132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.438132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.902462 (E_RNA) where: Base-Base interactions energy: -474.913 where: short stacking energy: -181.808 Base-Backbone interact. energy: -0.076 local terms energy: -161.912939 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.361 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -613.953311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.953311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.105128 (E_RNA) where: Base-Base interactions energy: -463.237 where: short stacking energy: -176.518 Base-Backbone interact. energy: -0.000 local terms energy: -150.868000 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -603.362675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.362675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519167 (E_RNA) where: Base-Base interactions energy: -468.841 where: short stacking energy: -180.188 Base-Backbone interact. energy: -0.240 local terms energy: -134.438411 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -599.394008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.394008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.841582 (E_RNA) where: Base-Base interactions energy: -454.941 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.002 local terms energy: -144.898468 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -595.540850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.540850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.964563 (E_RNA) where: Base-Base interactions energy: -449.546 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.282 local terms energy: -146.137475 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -46.883 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: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -585.769537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156841 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.650 local terms energy: -142.107770 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -48.765 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -597.524588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.524588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937828 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.713 local terms energy: -153.683629 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -50.788 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: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -649.091882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.091882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.157211 (E_RNA) where: Base-Base interactions energy: -484.806 where: short stacking energy: -185.903 Base-Backbone interact. energy: -0.000 local terms energy: -164.351012 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -637.457166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.457166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.669080 (E_RNA) where: Base-Base interactions energy: -478.730 where: short stacking energy: -184.643 Base-Backbone interact. energy: -0.000 local terms energy: -160.039650 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -626.712027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.712027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.963348 (E_RNA) where: Base-Base interactions energy: -465.750 where: short stacking energy: -179.832 Base-Backbone interact. energy: -0.157 local terms energy: -161.056894 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -630.162340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.162340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.219063 (E_RNA) where: Base-Base interactions energy: -465.186 where: short stacking energy: -180.184 Base-Backbone interact. energy: -0.042 local terms energy: -164.990832 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -622.820058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.820058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.056466 (E_RNA) where: Base-Base interactions energy: -467.708 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.042 local terms energy: -155.307303 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -49.685 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -614.904052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.904052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.458436 (E_RNA) where: Base-Base interactions energy: -459.886 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.294 local terms energy: -155.279218 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.083 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -594.680449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.188957 (E_RNA) where: Base-Base interactions energy: -454.590 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.156 local terms energy: -140.443201 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -597.333061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.758045 (E_RNA) where: Base-Base interactions energy: -454.976 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.001 local terms energy: -142.780324 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.046 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: 401 Temperature: 1.300000 Total energy: -597.151828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287449 (E_RNA) where: Base-Base interactions energy: -462.020 where: short stacking energy: -179.945 Base-Backbone interact. energy: -0.002 local terms energy: -135.265445 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -579.650418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.570463 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.001 local terms energy: -136.543076 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -647.737685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.737685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.852417 (E_RNA) where: Base-Base interactions energy: -488.508 where: short stacking energy: -186.500 Base-Backbone interact. energy: -0.783 local terms energy: -161.149418 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -645.001760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.001760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.132597 (E_RNA) where: Base-Base interactions energy: -482.358 where: short stacking energy: -186.456 Base-Backbone interact. energy: -0.239 local terms energy: -162.535038 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.873 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -619.713277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.713277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.774284 (E_RNA) where: Base-Base interactions energy: -462.350 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.082 local terms energy: -157.342433 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -47.964 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -626.584960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.584960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.801440 (E_RNA) where: Base-Base interactions energy: -473.116 where: short stacking energy: -178.515 Base-Backbone interact. energy: -0.280 local terms energy: -153.405290 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -628.476066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.476066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.618733 (E_RNA) where: Base-Base interactions energy: -477.710 where: short stacking energy: -178.451 Base-Backbone interact. energy: -0.403 local terms energy: -150.505560 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.256 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: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -622.393829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.393829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.409483 (E_RNA) where: Base-Base interactions energy: -467.203 where: short stacking energy: -177.237 Base-Backbone interact. energy: -0.003 local terms energy: -155.203295 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.059 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -597.055925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.353272 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.000 local terms energy: -145.454034 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -590.131809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.333333 (E_RNA) where: Base-Base interactions energy: -451.935 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.011 local terms energy: -138.387387 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -593.059691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.059691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.235671 (E_RNA) where: Base-Base interactions energy: -454.183 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.005 local terms energy: -139.048058 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -46.284 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: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -582.508508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.713441 (E_RNA) where: Base-Base interactions energy: -451.738 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.010 local terms energy: -130.965449 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -47.562 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: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -643.696251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.696251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.707804 (E_RNA) where: Base-Base interactions energy: -478.987 where: short stacking energy: -184.197 Base-Backbone interact. energy: -0.003 local terms energy: -164.718033 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.012 (S_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: 403 Temperature: 0.950000 Total energy: -647.820975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.820975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.971734 (E_RNA) where: Base-Base interactions energy: -478.395 where: short stacking energy: -187.761 Base-Backbone interact. energy: -0.001 local terms energy: -169.575705 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -635.790902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.790902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.952096 (E_RNA) where: Base-Base interactions energy: -470.111 where: short stacking energy: -177.999 Base-Backbone interact. energy: -0.004 local terms energy: -165.836884 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.284 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -620.995264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.995264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.051962 (E_RNA) where: Base-Base interactions energy: -464.722 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.002 local terms energy: -156.328530 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -623.041637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.041637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.237118 (E_RNA) where: Base-Base interactions energy: -471.895 where: short stacking energy: -178.143 Base-Backbone interact. energy: -0.000 local terms energy: -151.341675 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -597.552121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830682 (E_RNA) where: Base-Base interactions energy: -463.965 where: short stacking energy: -179.684 Base-Backbone interact. energy: -0.001 local terms energy: -133.864915 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -611.420474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.420474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.941720 (E_RNA) where: Base-Base interactions energy: -461.181 where: short stacking energy: -179.134 Base-Backbone interact. energy: -0.158 local terms energy: -150.603497 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -600.470133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607068 (E_RNA) where: Base-Base interactions energy: -454.235 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.004 local terms energy: -146.367642 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.873 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -585.334929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.334929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697672 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.122 local terms energy: -144.983484 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -584.354487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025751 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.001 local terms energy: -139.023096 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -644.464559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.464559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.485757 (E_RNA) where: Base-Base interactions energy: -481.002 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.369 local terms energy: -163.460283 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -642.720665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.720665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.058849 (E_RNA) where: Base-Base interactions energy: -471.189 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.156 local terms energy: -171.713657 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -48.510 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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -631.846606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.846606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.240430 (E_RNA) where: Base-Base interactions energy: -476.651 where: short stacking energy: -184.428 Base-Backbone interact. energy: -0.001 local terms energy: -155.588565 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -621.270181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.270181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.319023 (E_RNA) where: Base-Base interactions energy: -471.800 where: short stacking energy: -175.538 Base-Backbone interact. energy: -0.124 local terms energy: -149.395243 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -46.414 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -625.625207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.625207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.836923 (E_RNA) where: Base-Base interactions energy: -472.157 where: short stacking energy: -181.915 Base-Backbone interact. energy: -0.003 local terms energy: -153.676918 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -603.465133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.465133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057342 (E_RNA) where: Base-Base interactions energy: -462.887 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.354 local terms energy: -140.816494 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -603.315868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.586437 (E_RNA) where: Base-Base interactions energy: -454.563 where: short stacking energy: -177.224 Base-Backbone interact. energy: -0.280 local terms energy: -148.743702 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -603.258591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.258591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844734 (E_RNA) where: Base-Base interactions energy: -454.774 where: short stacking energy: -175.939 Base-Backbone interact. energy: -0.000 local terms energy: -149.070084 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -584.943845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.356833 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.000 local terms energy: -147.241663 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -598.859691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632980 (E_RNA) where: Base-Base interactions energy: -454.435 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.001 local terms energy: -145.196196 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -649.046223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.046223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.248929 (E_RNA) where: Base-Base interactions energy: -476.726 where: short stacking energy: -187.452 Base-Backbone interact. energy: -0.001 local terms energy: -172.619923 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.203 (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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -637.365148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.365148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.893012 (E_RNA) where: Base-Base interactions energy: -470.488 where: short stacking energy: -176.717 Base-Backbone interact. energy: -0.157 local terms energy: -167.882197 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -633.243269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.243269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.494376 (E_RNA) where: Base-Base interactions energy: -471.050 where: short stacking energy: -176.050 Base-Backbone interact. energy: -0.004 local terms energy: -162.440234 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -620.811726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.811726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.947553 (E_RNA) where: Base-Base interactions energy: -470.115 where: short stacking energy: -182.191 Base-Backbone interact. energy: -0.002 local terms energy: -150.830772 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -621.398927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.398927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.977118 (E_RNA) where: Base-Base interactions energy: -459.465 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.000 local terms energy: -162.512175 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -610.126751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.515000 (E_RNA) where: Base-Base interactions energy: -460.942 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.159 local terms energy: -149.413495 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -599.743467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274224 (E_RNA) where: Base-Base interactions energy: -455.963 where: short stacking energy: -176.939 Base-Backbone interact. energy: -0.164 local terms energy: -144.146861 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -602.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.283328 (E_RNA) where: Base-Base interactions energy: -456.734 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.000 local terms energy: -145.548926 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -573.940814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538677 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.239 local terms energy: -142.072283 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -596.030473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180984 (E_RNA) where: Base-Base interactions energy: -448.471 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.000 local terms energy: -147.709525 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -48.979 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: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -655.421314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.421314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.421314 (E_RNA) where: Base-Base interactions energy: -481.858 where: short stacking energy: -184.286 Base-Backbone interact. energy: -0.000 local terms energy: -173.934780 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -635.454929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.454929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.850665 (E_RNA) where: Base-Base interactions energy: -482.952 where: short stacking energy: -188.737 Base-Backbone interact. energy: -0.449 local terms energy: -152.449697 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.558 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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -629.170550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.170550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.613146 (E_RNA) where: Base-Base interactions energy: -475.844 where: short stacking energy: -177.844 Base-Backbone interact. energy: -0.003 local terms energy: -153.766235 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -48.297 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -624.036738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.036738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.186725 (E_RNA) where: Base-Base interactions energy: -469.785 where: short stacking energy: -181.345 Base-Backbone interact. energy: -0.421 local terms energy: -153.980342 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.326 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: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -607.472060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.472060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941200 (E_RNA) where: Base-Base interactions energy: -466.588 where: short stacking energy: -181.778 Base-Backbone interact. energy: -0.006 local terms energy: -141.346716 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -49.397 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -605.346101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.346101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494540 (E_RNA) where: Base-Base interactions energy: -453.291 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.025 local terms energy: -152.178622 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.847 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: 406 Temperature: 1.200000 Total energy: -605.922055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.922055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.104966 (E_RNA) where: Base-Base interactions energy: -454.865 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.004 local terms energy: -151.235524 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -46.255 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -592.527929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.873874 (E_RNA) where: Base-Base interactions energy: -454.617 where: short stacking energy: -174.571 Base-Backbone interact. energy: -0.001 local terms energy: -138.255608 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.053 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -580.361842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100647 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.001 local terms energy: -144.024872 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -589.107262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580540 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.020 local terms energy: -147.875507 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -47.033 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -651.218550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.218550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.371169 (E_RNA) where: Base-Base interactions energy: -488.507 where: short stacking energy: -187.602 Base-Backbone interact. energy: -0.001 local terms energy: -163.076787 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.153 (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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -637.110636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.110636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.314782 (E_RNA) where: Base-Base interactions energy: -471.338 where: short stacking energy: -182.577 Base-Backbone interact. energy: -0.001 local terms energy: -165.975170 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -627.018750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.018750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.254513 (E_RNA) where: Base-Base interactions energy: -475.421 where: short stacking energy: -180.245 Base-Backbone interact. energy: -0.000 local terms energy: -154.372698 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -624.468187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.468187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.930714 (E_RNA) where: Base-Base interactions energy: -461.872 where: short stacking energy: -180.454 Base-Backbone interact. energy: -0.000 local terms energy: -163.058693 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -613.763672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.763672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.816104 (E_RNA) where: Base-Base interactions energy: -465.392 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.004 local terms energy: -148.419735 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -48.052 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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -606.284921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.644645 (E_RNA) where: Base-Base interactions energy: -460.989 where: short stacking energy: -176.440 Base-Backbone interact. energy: -1.422 local terms energy: -144.233738 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.723 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -600.468401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.873894 (E_RNA) where: Base-Base interactions energy: -453.297 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.412 local terms energy: -147.164381 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -606.112367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.529548 (E_RNA) where: Base-Base interactions energy: -449.634 where: short stacking energy: -174.379 Base-Backbone interact. energy: -0.181 local terms energy: -156.714812 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -578.641555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.941943 (E_RNA) where: Base-Base interactions energy: -448.740 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.002 local terms energy: -130.200699 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -589.700675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292136 (E_RNA) where: Base-Base interactions energy: -447.686 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.000 local terms energy: -142.605425 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -47.989 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -640.844805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.844805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.370887 (E_RNA) where: Base-Base interactions energy: -480.665 where: short stacking energy: -185.610 Base-Backbone interact. energy: -0.239 local terms energy: -161.599950 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -640.730445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.730445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.876724 (E_RNA) where: Base-Base interactions energy: -473.934 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.044 local terms energy: -167.224818 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -635.400209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.400209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.578367 (E_RNA) where: Base-Base interactions energy: -478.483 where: short stacking energy: -182.995 Base-Backbone interact. energy: -0.044 local terms energy: -157.051384 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -623.630182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.630182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.883623 (E_RNA) where: Base-Base interactions energy: -465.976 where: short stacking energy: -176.597 Base-Backbone interact. energy: -0.174 local terms energy: -157.733402 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -618.801627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.801627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.973882 (E_RNA) where: Base-Base interactions energy: -462.576 where: short stacking energy: -181.041 Base-Backbone interact. energy: -0.002 local terms energy: -156.395203 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -49.318 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: 408 Temperature: 1.150000 Total energy: -609.956963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.476292 (E_RNA) where: Base-Base interactions energy: -460.952 where: short stacking energy: -175.645 Base-Backbone interact. energy: -0.003 local terms energy: -149.521329 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -609.688312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.688312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.820880 (E_RNA) where: Base-Base interactions energy: -454.045 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.002 local terms energy: -155.774089 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.627 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -595.696665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.696665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786660 (E_RNA) where: Base-Base interactions energy: -446.419 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.001 local terms energy: -149.367423 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.863 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -587.682298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389825 (E_RNA) where: Base-Base interactions energy: -446.991 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.591 local terms energy: -140.807463 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -46.880 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -600.171175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.510410 (E_RNA) where: Base-Base interactions energy: -452.212 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.125 local terms energy: -148.173211 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.224 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -647.416291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.416291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.604904 (E_RNA) where: Base-Base interactions energy: -485.033 where: short stacking energy: -185.143 Base-Backbone interact. energy: -0.577 local terms energy: -161.995266 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -639.653304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.653304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.923370 (E_RNA) where: Base-Base interactions energy: -471.782 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.122 local terms energy: -169.213093 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -631.945063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.945063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.331815 (E_RNA) where: Base-Base interactions energy: -469.132 where: short stacking energy: -178.553 Base-Backbone interact. energy: -0.001 local terms energy: -163.462572 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -622.306931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.306931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.421901 (E_RNA) where: Base-Base interactions energy: -467.563 where: short stacking energy: -177.343 Base-Backbone interact. energy: -0.005 local terms energy: -156.012378 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -622.717470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.717470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.866283 (E_RNA) where: Base-Base interactions energy: -470.496 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.001 local terms energy: -152.369093 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -618.242274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.242274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.468603 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.041 local terms energy: -157.371380 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -597.413344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778420 (E_RNA) where: Base-Base interactions energy: -456.357 where: short stacking energy: -174.893 Base-Backbone interact. energy: -0.040 local terms energy: -141.381312 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -588.380526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842491 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.217 local terms energy: -148.328919 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -592.407122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.407122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813707 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.438 local terms energy: -149.907170 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -599.569028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.569028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.023591 (E_RNA) where: Base-Base interactions energy: -455.394 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.167 local terms energy: -144.463119 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.147 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -640.294686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.294686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.315406 (E_RNA) where: Base-Base interactions energy: -481.482 where: short stacking energy: -183.479 Base-Backbone interact. energy: -0.001 local terms energy: -159.967305 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -641.953615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.953615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.128406 (E_RNA) where: Base-Base interactions energy: -479.736 where: short stacking energy: -182.863 Base-Backbone interact. energy: -0.000 local terms energy: -164.237134 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -643.908993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.908993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.042679 (E_RNA) where: Base-Base interactions energy: -474.051 where: short stacking energy: -187.189 Base-Backbone interact. energy: -0.042 local terms energy: -169.949246 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -49.929 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: 410 Temperature: 1.050000 Total energy: -626.241986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.241986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.473111 (E_RNA) where: Base-Base interactions energy: -473.235 where: short stacking energy: -186.950 Base-Backbone interact. energy: -0.000 local terms energy: -153.238060 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -613.500137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.500137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.697166 (E_RNA) where: Base-Base interactions energy: -458.403 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.123 local terms energy: -155.252560 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -609.209303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.209303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.527228 (E_RNA) where: Base-Base interactions energy: -460.278 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.042 local terms energy: -149.207161 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.154 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -603.095594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.305130 (E_RNA) where: Base-Base interactions energy: -453.902 where: short stacking energy: -180.326 Base-Backbone interact. energy: -0.000 local terms energy: -150.403222 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -608.081614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.081614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235149 (E_RNA) where: Base-Base interactions energy: -459.858 where: short stacking energy: -177.119 Base-Backbone interact. energy: -0.001 local terms energy: -148.376481 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.429 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: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -590.919625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.427217 (E_RNA) where: Base-Base interactions energy: -449.423 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.578 local terms energy: -141.426404 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -602.094402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.094402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241407 (E_RNA) where: Base-Base interactions energy: -454.471 where: short stacking energy: -178.152 Base-Backbone interact. energy: -0.585 local terms energy: -147.185184 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -47.590 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -639.243130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.243130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.388907 (E_RNA) where: Base-Base interactions energy: -475.545 where: short stacking energy: -183.570 Base-Backbone interact. energy: -0.001 local terms energy: -165.801953 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -638.712090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.712090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.147713 (E_RNA) where: Base-Base interactions energy: -471.750 where: short stacking energy: -179.143 Base-Backbone interact. energy: -0.850 local terms energy: -166.547640 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -626.479394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.479394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.806272 (E_RNA) where: Base-Base interactions energy: -473.145 where: short stacking energy: -185.299 Base-Backbone interact. energy: -0.122 local terms energy: -154.086960 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -619.406928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.406928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.474820 (E_RNA) where: Base-Base interactions energy: -461.854 where: short stacking energy: -170.087 Base-Backbone interact. energy: 1.443 local terms energy: -159.063816 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.356 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -623.648401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.648401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.837607 (E_RNA) where: Base-Base interactions energy: -462.938 where: short stacking energy: -176.963 Base-Backbone interact. energy: -0.001 local terms energy: -160.909613 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -612.799855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.799855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.142309 (E_RNA) where: Base-Base interactions energy: -456.771 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.000 local terms energy: -156.371437 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -596.024212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.315142 (E_RNA) where: Base-Base interactions energy: -454.810 where: short stacking energy: -177.097 Base-Backbone interact. energy: -0.855 local terms energy: -140.650158 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -45.852 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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -598.502562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.937460 (E_RNA) where: Base-Base interactions energy: -451.309 where: short stacking energy: -174.196 Base-Backbone interact. energy: -0.575 local terms energy: -147.054241 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.532 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -584.738407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499406 (E_RNA) where: Base-Base interactions energy: -444.125 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.001 local terms energy: -141.373654 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -45.931 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -582.662750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.077191 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.167 local terms energy: -144.090680 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -45.603 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -651.786795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.786795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.887542 (E_RNA) where: Base-Base interactions energy: -488.522 where: short stacking energy: -186.367 Base-Backbone interact. energy: -0.004 local terms energy: -163.361708 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -633.974085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.974085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.325749 (E_RNA) where: Base-Base interactions energy: -476.586 where: short stacking energy: -185.516 Base-Backbone interact. energy: -0.134 local terms energy: -157.606508 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -635.397633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.397633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.641864 (E_RNA) where: Base-Base interactions energy: -470.052 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.169 local terms energy: -165.420726 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -618.860967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.860967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.060511 (E_RNA) where: Base-Base interactions energy: -464.437 where: short stacking energy: -177.994 Base-Backbone interact. energy: -0.533 local terms energy: -157.308415 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -613.562280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.562280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.679503 (E_RNA) where: Base-Base interactions energy: -460.687 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.238 local terms energy: -152.753829 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -617.861897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.861897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.103179 (E_RNA) where: Base-Base interactions energy: -465.291 where: short stacking energy: -180.318 Base-Backbone interact. energy: -0.000 local terms energy: -152.811431 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -50.660 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: 412 Temperature: 1.200000 Total energy: -606.250779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.250779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497579 (E_RNA) where: Base-Base interactions energy: -464.993 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.575 local terms energy: -140.929419 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -616.484309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.484309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.747585 (E_RNA) where: Base-Base interactions energy: -467.143 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.001 local terms energy: -149.603794 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -590.731903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.119742 (E_RNA) where: Base-Base interactions energy: -451.016 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.044 local terms energy: -140.060271 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -587.950366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.354149 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.000 local terms energy: -156.520397 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.473 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -636.012987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.012987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.186082 (E_RNA) where: Base-Base interactions energy: -472.663 where: short stacking energy: -180.787 Base-Backbone interact. energy: -0.599 local terms energy: -162.924466 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -639.797858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.797858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.030678 (E_RNA) where: Base-Base interactions energy: -472.261 where: short stacking energy: -177.644 Base-Backbone interact. energy: -0.042 local terms energy: -167.727798 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -52.451 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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -633.390435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.390435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.718570 (E_RNA) where: Base-Base interactions energy: -477.180 where: short stacking energy: -182.774 Base-Backbone interact. energy: -0.004 local terms energy: -156.534125 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -51.157 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: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -625.863488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.863488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.342596 (E_RNA) where: Base-Base interactions energy: -471.161 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.122 local terms energy: -155.165407 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -621.440049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.440049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.731084 (E_RNA) where: Base-Base interactions energy: -461.938 where: short stacking energy: -176.916 Base-Backbone interact. energy: -0.043 local terms energy: -159.750293 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -608.918325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.918325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.077506 (E_RNA) where: Base-Base interactions energy: -467.277 where: short stacking energy: -180.401 Base-Backbone interact. energy: -0.001 local terms energy: -141.799967 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -623.025501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.025501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.336721 (E_RNA) where: Base-Base interactions energy: -463.717 where: short stacking energy: -181.541 Base-Backbone interact. energy: -0.002 local terms energy: -159.618025 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.010 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: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -599.827989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.157226 (E_RNA) where: Base-Base interactions energy: -453.657 where: short stacking energy: -173.517 Base-Backbone interact. energy: -0.021 local terms energy: -146.479206 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -594.679305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970124 (E_RNA) where: Base-Base interactions energy: -441.445 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.001 local terms energy: -153.524342 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -584.318513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.318513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.728363 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.009 local terms energy: -151.657132 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -648.832570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.832570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.046327 (E_RNA) where: Base-Base interactions energy: -481.127 where: short stacking energy: -186.223 Base-Backbone interact. energy: -0.042 local terms energy: -167.877386 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -51.075 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -635.848504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.848504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.077476 (E_RNA) where: Base-Base interactions energy: -471.918 where: short stacking energy: -183.434 Base-Backbone interact. energy: -0.497 local terms energy: -163.661756 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.002 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -628.910112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.910112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.964049 (E_RNA) where: Base-Base interactions energy: -475.046 where: short stacking energy: -176.505 Base-Backbone interact. energy: -0.005 local terms energy: -153.913583 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -613.646000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.646000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.778043 (E_RNA) where: Base-Base interactions energy: -464.728 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.042 local terms energy: -149.008129 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -612.586864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.586864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.999087 (E_RNA) where: Base-Base interactions energy: -454.875 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.577 local terms energy: -157.547052 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -611.703940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.703940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.855755 (E_RNA) where: Base-Base interactions energy: -457.504 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -154.532263 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -609.476771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.476771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765960 (E_RNA) where: Base-Base interactions energy: -468.956 where: short stacking energy: -182.394 Base-Backbone interact. energy: -0.000 local terms energy: -140.809810 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -601.300987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.300987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.689959 (E_RNA) where: Base-Base interactions energy: -457.506 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.041 local terms energy: -144.142066 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -591.517345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852497 (E_RNA) where: Base-Base interactions energy: -442.886 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.122 local terms energy: -148.844393 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -50.500 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: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -597.909722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.909722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321512 (E_RNA) where: Base-Base interactions energy: -450.941 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.005 local terms energy: -147.376209 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -51.641 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -656.365773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.365773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.395842 (E_RNA) where: Base-Base interactions energy: -486.553 where: short stacking energy: -182.024 Base-Backbone interact. energy: -0.000 local terms energy: -169.842774 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -632.908059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.908059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.069249 (E_RNA) where: Base-Base interactions energy: -476.466 where: short stacking energy: -182.674 Base-Backbone interact. energy: -0.282 local terms energy: -156.797174 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.161 (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: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -620.609685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.609685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.772657 (E_RNA) where: Base-Base interactions energy: -460.326 where: short stacking energy: -176.387 Base-Backbone interact. energy: -0.002 local terms energy: -160.444353 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -615.955328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.955328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.865734 (E_RNA) where: Base-Base interactions energy: -461.872 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.131 local terms energy: -154.862275 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -624.894701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.894701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.148838 (E_RNA) where: Base-Base interactions energy: -466.795 where: short stacking energy: -176.961 Base-Backbone interact. energy: -0.331 local terms energy: -158.022672 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -621.386554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.386554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.765808 (E_RNA) where: Base-Base interactions energy: -466.694 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.001 local terms energy: -155.070613 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.589 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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -618.036916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.036916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.431401 (E_RNA) where: Base-Base interactions energy: -456.165 where: short stacking energy: -178.059 Base-Backbone interact. energy: -0.526 local terms energy: -161.740398 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.512 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: 415 Temperature: 1.250000 Total energy: -597.689440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880629 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -169.412 Base-Backbone interact. energy: 0.424 local terms energy: -150.954269 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -48.174 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: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -571.979491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.979491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575663 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.013 local terms energy: -135.060579 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -597.541995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653625 (E_RNA) where: Base-Base interactions energy: -453.720 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.001 local terms energy: -143.932200 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.569 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: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -646.286528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.286528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.353867 (E_RNA) where: Base-Base interactions energy: -478.095 where: short stacking energy: -180.698 Base-Backbone interact. energy: -0.829 local terms energy: -167.429602 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -639.407918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.407918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.679127 (E_RNA) where: Base-Base interactions energy: -479.154 where: short stacking energy: -183.895 Base-Backbone interact. energy: -0.046 local terms energy: -160.479266 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -622.201628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.201628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.397662 (E_RNA) where: Base-Base interactions energy: -469.270 where: short stacking energy: -175.638 Base-Backbone interact. energy: -0.001 local terms energy: -153.126976 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.894 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -629.727430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.727430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.077205 (E_RNA) where: Base-Base interactions energy: -467.292 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.003 local terms energy: -162.781855 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -616.374655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.374655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.497495 (E_RNA) where: Base-Base interactions energy: -460.412 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.127 local terms energy: -155.959028 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -624.957263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.957263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.238678 (E_RNA) where: Base-Base interactions energy: -467.146 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.124 local terms energy: -158.510283 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -601.876817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.876817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.160306 (E_RNA) where: Base-Base interactions energy: -450.374 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.012 local terms energy: -152.773963 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -599.707512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.707512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053749 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.732 local terms energy: -152.674123 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.766 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -587.578818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.578818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880738 (E_RNA) where: Base-Base interactions energy: -448.028 where: short stacking energy: -169.168 Base-Backbone interact. energy: 1.024 local terms energy: -140.877239 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -583.587637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.587637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779661 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.001 local terms energy: -138.700334 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -43.344 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -644.629704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.629704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.958109 (E_RNA) where: Base-Base interactions energy: -479.518 where: short stacking energy: -183.212 Base-Backbone interact. energy: -0.122 local terms energy: -166.023802 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -638.451697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.451697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.610700 (E_RNA) where: Base-Base interactions energy: -475.789 where: short stacking energy: -177.299 Base-Backbone interact. energy: -0.000 local terms energy: -162.821205 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -625.109678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.109678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.178237 (E_RNA) where: Base-Base interactions energy: -470.986 where: short stacking energy: -178.000 Base-Backbone interact. energy: -0.001 local terms energy: -154.191061 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -45.334 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -621.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.136897 (E_RNA) where: Base-Base interactions energy: -471.007 where: short stacking energy: -177.616 Base-Backbone interact. energy: -0.001 local terms energy: -151.128538 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -612.491476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.613416 (E_RNA) where: Base-Base interactions energy: -462.322 where: short stacking energy: -175.787 Base-Backbone interact. energy: -0.006 local terms energy: -150.285640 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -617.794942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.794942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.283842 (E_RNA) where: Base-Base interactions energy: -466.077 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.247 local terms energy: -151.960191 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -50.374 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -609.285199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.778575 (E_RNA) where: Base-Base interactions energy: -464.014 where: short stacking energy: -178.697 Base-Backbone interact. energy: -0.002 local terms energy: -145.762056 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -47.677 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -601.169191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.169191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351680 (E_RNA) where: Base-Base interactions energy: -452.435 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.004 local terms energy: -148.912691 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -593.473680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671554 (E_RNA) where: Base-Base interactions energy: -457.517 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.001 local terms energy: -136.153245 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -569.433545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043090 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.001 local terms energy: -131.033339 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -650.451200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.451200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.614793 (E_RNA) where: Base-Base interactions energy: -480.878 where: short stacking energy: -182.315 Base-Backbone interact. energy: -0.042 local terms energy: -169.694950 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.700 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -639.230385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.230385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.628154 (E_RNA) where: Base-Base interactions energy: -475.813 where: short stacking energy: -182.847 Base-Backbone interact. energy: -0.041 local terms energy: -163.773791 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -625.192388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.192388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.379464 (E_RNA) where: Base-Base interactions energy: -468.532 where: short stacking energy: -178.438 Base-Backbone interact. energy: -0.280 local terms energy: -157.241724 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -631.054984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.054984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.350316 (E_RNA) where: Base-Base interactions energy: -474.864 where: short stacking energy: -180.342 Base-Backbone interact. energy: -0.000 local terms energy: -156.937032 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -618.964985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.964985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.126953 (E_RNA) where: Base-Base interactions energy: -459.541 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.000 local terms energy: -159.584958 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -603.305198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.509204 (E_RNA) where: Base-Base interactions energy: -455.354 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.280 local terms energy: -147.875038 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -620.741347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.741347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.085565 (E_RNA) where: Base-Base interactions energy: -466.665 where: short stacking energy: -181.003 Base-Backbone interact. energy: -0.000 local terms energy: -154.420075 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.640 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -600.364381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.364381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838542 (E_RNA) where: Base-Base interactions energy: -451.986 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.587 local terms energy: -148.593766 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -587.309393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.309393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673539 (E_RNA) where: Base-Base interactions energy: -451.385 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.001 local terms energy: -136.287451 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -576.684405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.854966 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.164 local terms energy: -140.521532 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -45.993 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -638.350677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.350677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.580268 (E_RNA) where: Base-Base interactions energy: -482.517 where: short stacking energy: -184.629 Base-Backbone interact. energy: -0.001 local terms energy: -156.415480 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -630.963188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.963188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.050389 (E_RNA) where: Base-Base interactions energy: -472.462 where: short stacking energy: -183.079 Base-Backbone interact. energy: -0.002 local terms energy: -158.586563 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -48.693 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -638.182182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.182182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.290782 (E_RNA) where: Base-Base interactions energy: -477.824 where: short stacking energy: -182.513 Base-Backbone interact. energy: -0.006 local terms energy: -160.460698 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -52.544 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: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -624.769304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.769304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.036976 (E_RNA) where: Base-Base interactions energy: -466.927 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.004 local terms energy: -158.106747 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.558 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -617.477655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.477655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.580013 (E_RNA) where: Base-Base interactions energy: -464.243 where: short stacking energy: -180.909 Base-Backbone interact. energy: -0.002 local terms energy: -153.335301 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -609.797233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.735298 (E_RNA) where: Base-Base interactions energy: -463.023 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.588 local terms energy: -147.123948 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -46.667 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -600.846481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.237060 (E_RNA) where: Base-Base interactions energy: -450.402 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.319 local terms energy: -150.516192 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -598.056982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.056982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383833 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.011 local terms energy: -152.441192 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -47.480 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -601.058577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.058577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.267519 (E_RNA) where: Base-Base interactions energy: -459.641 where: short stacking energy: -175.127 Base-Backbone interact. energy: -0.157 local terms energy: -141.469442 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -585.383688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.383688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647989 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.394 local terms energy: -138.539684 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -635.908069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.908069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.277439 (E_RNA) where: Base-Base interactions energy: -478.468 where: short stacking energy: -187.791 Base-Backbone interact. energy: -0.239 local terms energy: -157.570733 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -640.680539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.680539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.917059 (E_RNA) where: Base-Base interactions energy: -484.901 where: short stacking energy: -185.612 Base-Backbone interact. energy: -0.575 local terms energy: -155.568350 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -636.271785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.271785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.501314 (E_RNA) where: Base-Base interactions energy: -473.737 where: short stacking energy: -183.489 Base-Backbone interact. energy: -0.001 local terms energy: -162.763474 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -629.721917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.721917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.989319 (E_RNA) where: Base-Base interactions energy: -478.347 where: short stacking energy: -184.061 Base-Backbone interact. energy: -0.163 local terms energy: -151.479162 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -616.042098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.042098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.410713 (E_RNA) where: Base-Base interactions energy: -458.909 where: short stacking energy: -176.067 Base-Backbone interact. energy: -0.471 local terms energy: -157.976086 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -612.172060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.172060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.270593 (E_RNA) where: Base-Base interactions energy: -456.476 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.123 local terms energy: -155.671633 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.743 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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -606.735583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813889 (E_RNA) where: Base-Base interactions energy: -459.794 where: short stacking energy: -176.255 Base-Backbone interact. energy: -0.001 local terms energy: -147.613833 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -595.445848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.445848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875221 (E_RNA) where: Base-Base interactions energy: -448.835 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.002 local terms energy: -147.038523 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -575.508266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.258715 (E_RNA) where: Base-Base interactions energy: -452.384 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.009 local terms energy: -123.865055 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -46.474 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -586.400123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.400123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667099 (E_RNA) where: Base-Base interactions energy: -443.108 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.001 local terms energy: -143.853890 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -645.906405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.906405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.976813 (E_RNA) where: Base-Base interactions energy: -482.169 where: short stacking energy: -181.754 Base-Backbone interact. energy: -0.005 local terms energy: -163.803333 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -641.034850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.034850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.117277 (E_RNA) where: Base-Base interactions energy: -473.727 where: short stacking energy: -178.974 Base-Backbone interact. energy: -0.285 local terms energy: -167.104742 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -636.436772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.436772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.898759 (E_RNA) where: Base-Base interactions energy: -471.484 where: short stacking energy: -180.248 Base-Backbone interact. energy: -1.024 local terms energy: -164.390376 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -49.869 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: 421 Temperature: 1.050000 Total energy: -621.280335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.280335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.651227 (E_RNA) where: Base-Base interactions energy: -464.375 where: short stacking energy: -179.455 Base-Backbone interact. energy: -0.042 local terms energy: -157.233949 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -49.755 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -615.459422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.459422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.665802 (E_RNA) where: Base-Base interactions energy: -471.922 where: short stacking energy: -182.035 Base-Backbone interact. energy: -0.002 local terms energy: -143.741817 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -621.700445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.700445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.734437 (E_RNA) where: Base-Base interactions energy: -466.035 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.331 local terms energy: -155.368646 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.079 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -605.886849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.886849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185142 (E_RNA) where: Base-Base interactions energy: -463.952 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.239 local terms energy: -143.150278 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -590.656358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483801 (E_RNA) where: Base-Base interactions energy: -459.828 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.635 local terms energy: -131.020965 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -573.636099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.636099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119407 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.179 local terms energy: -152.072410 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -47.924 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -577.379720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.379720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.578304 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.042 local terms energy: -132.054398 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.224 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -653.907551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.907551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.076781 (E_RNA) where: Base-Base interactions energy: -487.851 where: short stacking energy: -187.060 Base-Backbone interact. energy: -0.280 local terms energy: -165.945532 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -641.339206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.339206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.411527 (E_RNA) where: Base-Base interactions energy: -483.595 where: short stacking energy: -187.080 Base-Backbone interact. energy: -0.042 local terms energy: -158.040216 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.072 (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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -634.088609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.088609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.350894 (E_RNA) where: Base-Base interactions energy: -471.163 where: short stacking energy: -181.642 Base-Backbone interact. energy: -0.372 local terms energy: -163.898867 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -633.857859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.857859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.055187 (E_RNA) where: Base-Base interactions energy: -468.785 where: short stacking energy: -180.739 Base-Backbone interact. energy: -0.568 local terms energy: -164.702414 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -614.864048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.864048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.162771 (E_RNA) where: Base-Base interactions energy: -470.902 where: short stacking energy: -177.880 Base-Backbone interact. energy: -0.011 local terms energy: -144.249711 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -618.140997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.140997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.723465 (E_RNA) where: Base-Base interactions energy: -462.474 where: short stacking energy: -183.124 Base-Backbone interact. energy: -0.001 local terms energy: -156.248143 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -47.860 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -607.583870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858183 (E_RNA) where: Base-Base interactions energy: -456.812 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.008 local terms energy: -151.038125 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -592.909877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.909877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080310 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.214 local terms energy: -144.392396 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.358 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -575.704239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.704239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148695 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.021 local terms energy: -144.462328 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -47.678 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: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -575.006453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585499 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -176.177 Base-Backbone interact. energy: -0.136 local terms energy: -130.076819 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -44.748 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -642.092325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.092325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.369492 (E_RNA) where: Base-Base interactions energy: -478.859 where: short stacking energy: -184.242 Base-Backbone interact. energy: -0.386 local terms energy: -163.124830 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -638.473973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.473973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.660145 (E_RNA) where: Base-Base interactions energy: -480.042 where: short stacking energy: -178.352 Base-Backbone interact. energy: -0.044 local terms energy: -158.574461 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.226 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -619.458249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.458249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.114058 (E_RNA) where: Base-Base interactions energy: -465.145 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.123 local terms energy: -155.684631 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -623.682941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.682941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.136410 (E_RNA) where: Base-Base interactions energy: -465.424 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.289 local terms energy: -158.994637 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -618.335647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.335647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.599491 (E_RNA) where: Base-Base interactions energy: -463.733 where: short stacking energy: -177.373 Base-Backbone interact. energy: -0.013 local terms energy: -155.387709 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -606.642862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.642862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.749565 (E_RNA) where: Base-Base interactions energy: -450.136 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.134 local terms energy: -156.479803 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -597.883952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.862696 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.003 local terms energy: -155.150085 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -600.954618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.954618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046627 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.603 local terms energy: -151.240933 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -46.699 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -599.709174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772109 (E_RNA) where: Base-Base interactions energy: -459.635 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.007 local terms energy: -140.129328 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -48.092 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -562.892908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.892908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423836 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -157.751 Base-Backbone interact. energy: -1.261 local terms energy: -128.669463 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -45.617 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -652.791441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.791441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.068505 (E_RNA) where: Base-Base interactions energy: -482.617 where: short stacking energy: -188.804 Base-Backbone interact. energy: -0.003 local terms energy: -170.448905 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -644.644021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.644021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.824564 (E_RNA) where: Base-Base interactions energy: -479.885 where: short stacking energy: -180.652 Base-Backbone interact. energy: -0.123 local terms energy: -164.816320 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.643 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -629.106120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.106120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.261285 (E_RNA) where: Base-Base interactions energy: -472.207 where: short stacking energy: -179.814 Base-Backbone interact. energy: -0.000 local terms energy: -157.053614 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -48.808 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -611.861378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.861378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.931098 (E_RNA) where: Base-Base interactions energy: -467.660 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.001 local terms energy: -145.245412 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -623.323003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.323003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.467444 (E_RNA) where: Base-Base interactions energy: -479.085 where: short stacking energy: -182.433 Base-Backbone interact. energy: -0.000 local terms energy: -144.382344 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.623 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -616.677608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.677608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.002810 (E_RNA) where: Base-Base interactions energy: -461.343 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.000 local terms energy: -155.868309 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -601.419416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.646503 (E_RNA) where: Base-Base interactions energy: -449.585 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.123 local terms energy: -151.938736 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -593.702564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.702564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441953 (E_RNA) where: Base-Base interactions energy: -453.183 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.004 local terms energy: -141.254641 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -46.844 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -589.594614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034728 (E_RNA) where: Base-Base interactions energy: -452.869 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.001 local terms energy: -137.165051 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -585.718854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.718854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124550 (E_RNA) where: Base-Base interactions energy: -462.035 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.003 local terms energy: -124.622395 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -652.878003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.878003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.977037 (E_RNA) where: Base-Base interactions energy: -485.328 where: short stacking energy: -183.649 Base-Backbone interact. energy: -0.000 local terms energy: -167.648305 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -631.599507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.599507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.981386 (E_RNA) where: Base-Base interactions energy: -473.894 where: short stacking energy: -179.207 Base-Backbone interact. energy: -0.042 local terms energy: -158.864882 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -633.980148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.980148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.124042 (E_RNA) where: Base-Base interactions energy: -470.054 where: short stacking energy: -181.416 Base-Backbone interact. energy: -0.001 local terms energy: -164.068957 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.668 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -624.532319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.532319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.925000 (E_RNA) where: Base-Base interactions energy: -473.549 where: short stacking energy: -179.595 Base-Backbone interact. energy: -0.241 local terms energy: -151.135235 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -604.313959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.313959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149863 (E_RNA) where: Base-Base interactions energy: -457.425 where: short stacking energy: -178.002 Base-Backbone interact. energy: -0.001 local terms energy: -147.800345 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -623.549941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.549941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.673943 (E_RNA) where: Base-Base interactions energy: -466.283 where: short stacking energy: -180.522 Base-Backbone interact. energy: -0.213 local terms energy: -157.178629 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -596.160570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.550530 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.002 local terms energy: -156.549616 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -46.974 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -597.289574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.648529 (E_RNA) where: Base-Base interactions energy: -453.488 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.007 local terms energy: -144.154347 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -47.029 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -593.143864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722263 (E_RNA) where: Base-Base interactions energy: -450.174 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.010 local terms energy: -143.538644 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -594.282495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.543929 (E_RNA) where: Base-Base interactions energy: -451.323 where: short stacking energy: -174.808 Base-Backbone interact. energy: -0.001 local terms energy: -143.220410 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -46.650 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: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -655.409816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.409816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.472229 (E_RNA) where: Base-Base interactions energy: -487.629 where: short stacking energy: -186.846 Base-Backbone interact. energy: -0.446 local terms energy: -167.396588 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -630.666011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.666011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.925274 (E_RNA) where: Base-Base interactions energy: -471.485 where: short stacking energy: -180.431 Base-Backbone interact. energy: -0.205 local terms energy: -159.235053 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.055 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -633.040863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.040863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.515010 (E_RNA) where: Base-Base interactions energy: -471.423 where: short stacking energy: -179.340 Base-Backbone interact. energy: -0.082 local terms energy: -162.010262 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.422 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: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -629.375263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.375263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.006539 (E_RNA) where: Base-Base interactions energy: -468.968 where: short stacking energy: -179.708 Base-Backbone interact. energy: -0.931 local terms energy: -160.268431 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -619.378703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.378703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.911076 (E_RNA) where: Base-Base interactions energy: -457.242 where: short stacking energy: -178.674 Base-Backbone interact. energy: -0.001 local terms energy: -162.667423 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -615.642035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.642035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.881707 (E_RNA) where: Base-Base interactions energy: -466.242 where: short stacking energy: -182.825 Base-Backbone interact. energy: -0.001 local terms energy: -149.638781 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -601.410053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.410053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.689065 (E_RNA) where: Base-Base interactions energy: -453.515 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.149 local terms energy: -148.024625 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -588.692361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855111 (E_RNA) where: Base-Base interactions energy: -445.765 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.001 local terms energy: -143.088927 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -611.948722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.948722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.308871 (E_RNA) where: Base-Base interactions energy: -457.827 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.568 local terms energy: -153.913659 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -582.598767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762154 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.005 local terms energy: -140.009548 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -649.047243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.047243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.265769 (E_RNA) where: Base-Base interactions energy: -486.203 where: short stacking energy: -184.716 Base-Backbone interact. energy: -0.375 local terms energy: -162.687462 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -631.759872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.759872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.839228 (E_RNA) where: Base-Base interactions energy: -469.766 where: short stacking energy: -180.572 Base-Backbone interact. energy: -0.042 local terms energy: -162.031157 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.487 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -646.189397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.189397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.605453 (E_RNA) where: Base-Base interactions energy: -479.997 where: short stacking energy: -182.735 Base-Backbone interact. energy: -0.001 local terms energy: -166.607331 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -632.252574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.252574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.910193 (E_RNA) where: Base-Base interactions energy: -469.601 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.000 local terms energy: -163.308378 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -622.866846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.866846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.987926 (E_RNA) where: Base-Base interactions energy: -465.831 where: short stacking energy: -178.041 Base-Backbone interact. energy: -0.001 local terms energy: -157.155594 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.474 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -608.368439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644959 (E_RNA) where: Base-Base interactions energy: -457.570 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.416 local terms energy: -150.658600 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.318 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: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -609.776244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.776244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.967489 (E_RNA) where: Base-Base interactions energy: -459.926 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.000 local terms energy: -150.041224 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -610.714124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.714124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310208 (E_RNA) where: Base-Base interactions energy: -452.684 where: short stacking energy: -177.870 Base-Backbone interact. energy: -0.000 local terms energy: -158.626299 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -597.422171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687856 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.338 local terms energy: -152.738335 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -47.472 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -558.597881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.597881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884473 (E_RNA) where: Base-Base interactions energy: -421.980 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.109 local terms energy: -136.841431 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -645.644683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.644683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.848025 (E_RNA) where: Base-Base interactions energy: -472.197 where: short stacking energy: -182.682 Base-Backbone interact. energy: -0.000 local terms energy: -173.651046 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -52.622 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -638.388864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.388864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.459432 (E_RNA) where: Base-Base interactions energy: -479.073 where: short stacking energy: -182.376 Base-Backbone interact. energy: -0.239 local terms energy: -159.147286 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -628.001654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.001654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.011315 (E_RNA) where: Base-Base interactions energy: -477.409 where: short stacking energy: -178.937 Base-Backbone interact. energy: -0.044 local terms energy: -150.558317 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -621.594847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.594847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.748717 (E_RNA) where: Base-Base interactions energy: -470.185 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.156 local terms energy: -151.407321 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.233 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -616.422614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.422614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.703418 (E_RNA) where: Base-Base interactions energy: -461.824 where: short stacking energy: -182.750 Base-Backbone interact. energy: -1.103 local terms energy: -153.776285 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -613.001799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.001799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203464 (E_RNA) where: Base-Base interactions energy: -461.041 where: short stacking energy: -174.842 Base-Backbone interact. energy: -0.002 local terms energy: -152.160135 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -48.156 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -603.887256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.887256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.209143 (E_RNA) where: Base-Base interactions energy: -452.477 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.280 local terms energy: -151.451757 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.275 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -578.779980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.779980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569377 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.212 local terms energy: -134.890058 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -587.646661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622026 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.007 local terms energy: -155.591092 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -588.288644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.288644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636720 (E_RNA) where: Base-Base interactions energy: -446.025 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.621 local terms energy: -141.991607 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -46.118 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -646.203256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.203256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.282094 (E_RNA) where: Base-Base interactions energy: -478.736 where: short stacking energy: -181.463 Base-Backbone interact. energy: -0.008 local terms energy: -167.537599 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -637.479171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.479171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.623076 (E_RNA) where: Base-Base interactions energy: -481.060 where: short stacking energy: -187.609 Base-Backbone interact. energy: -0.246 local terms energy: -156.317513 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.446 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -630.333509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.333509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.564235 (E_RNA) where: Base-Base interactions energy: -475.166 where: short stacking energy: -182.683 Base-Backbone interact. energy: -0.000 local terms energy: -155.397712 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.767 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: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -626.575516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.575516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.849098 (E_RNA) where: Base-Base interactions energy: -477.949 where: short stacking energy: -182.441 Base-Backbone interact. energy: -0.120 local terms energy: -148.780975 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -620.235322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.235322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.402349 (E_RNA) where: Base-Base interactions energy: -460.555 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.001 local terms energy: -159.846861 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -623.420422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.420422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.656235 (E_RNA) where: Base-Base interactions energy: -469.620 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.002 local terms energy: -154.034448 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -593.687506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928487 (E_RNA) where: Base-Base interactions energy: -458.247 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.156 local terms energy: -135.525694 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -45.735 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: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -593.102496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.102496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511512 (E_RNA) where: Base-Base interactions energy: -449.239 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.057 local terms energy: -144.214875 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -579.577705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390178 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.002 local terms energy: -143.304232 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -565.861185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.861185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451936 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.005 local terms energy: -123.419154 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -44.431 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -649.678456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.678456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.783082 (E_RNA) where: Base-Base interactions energy: -478.391 where: short stacking energy: -188.396 Base-Backbone interact. energy: -0.002 local terms energy: -171.389684 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -649.045966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.045966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.155279 (E_RNA) where: Base-Base interactions energy: -475.389 where: short stacking energy: -181.849 Base-Backbone interact. energy: -0.572 local terms energy: -173.193870 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -635.163737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.163737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.345847 (E_RNA) where: Base-Base interactions energy: -474.720 where: short stacking energy: -181.105 Base-Backbone interact. energy: -0.974 local terms energy: -159.651431 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -629.313889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.313889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.531439 (E_RNA) where: Base-Base interactions energy: -473.044 where: short stacking energy: -181.139 Base-Backbone interact. energy: -0.143 local terms energy: -156.344353 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -46.958 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -618.870649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.870649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.288144 (E_RNA) where: Base-Base interactions energy: -457.252 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.001 local terms energy: -162.034559 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -49.371 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -611.176822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.176822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.338180 (E_RNA) where: Base-Base interactions energy: -463.924 where: short stacking energy: -180.376 Base-Backbone interact. energy: -0.123 local terms energy: -147.292002 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -595.313182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528170 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -165.808 Base-Backbone interact. energy: 1.398 local terms energy: -147.086866 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -47.392 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: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -594.577466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172771 (E_RNA) where: Base-Base interactions energy: -448.817 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.246 local terms energy: -146.109466 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -579.148638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203124 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.004 local terms energy: -139.627986 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -50.411 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -571.093607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.093607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597520 (E_RNA) where: Base-Base interactions energy: -437.529 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.413 local terms energy: -133.656159 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.944 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -649.799374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.799374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.884142 (E_RNA) where: Base-Base interactions energy: -477.362 where: short stacking energy: -183.914 Base-Backbone interact. energy: -0.001 local terms energy: -172.520645 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -50.707 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -642.401843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.401843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.523719 (E_RNA) where: Base-Base interactions energy: -465.040 where: short stacking energy: -179.355 Base-Backbone interact. energy: -0.041 local terms energy: -177.442864 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -634.599435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.599435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.775033 (E_RNA) where: Base-Base interactions energy: -480.450 where: short stacking energy: -184.018 Base-Backbone interact. energy: -0.001 local terms energy: -154.324267 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.918 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: 431 Temperature: 1.050000 Total energy: -627.641554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.641554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.853904 (E_RNA) where: Base-Base interactions energy: -460.472 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.319 local terms energy: -167.062766 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -616.679485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.679485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.864963 (E_RNA) where: Base-Base interactions energy: -462.925 where: short stacking energy: -179.195 Base-Backbone interact. energy: -0.156 local terms energy: -153.783481 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -44.629 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -620.270744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.270744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.346674 (E_RNA) where: Base-Base interactions energy: -471.390 where: short stacking energy: -182.645 Base-Backbone interact. energy: -0.484 local terms energy: -148.607958 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -613.193487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.193487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.770089 (E_RNA) where: Base-Base interactions energy: -457.609 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.576 local terms energy: -155.584655 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.011 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -592.185988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687946 (E_RNA) where: Base-Base interactions energy: -450.664 where: short stacking energy: -177.598 Base-Backbone interact. energy: -0.003 local terms energy: -142.021087 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -46.482 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -577.624010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.402917 (E_RNA) where: Base-Base interactions energy: -448.441 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.003 local terms energy: -129.959356 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.539 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: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -578.676009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.802197 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.165 local terms energy: -142.769304 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.483 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -652.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.328438 (E_RNA) where: Base-Base interactions energy: -485.096 where: short stacking energy: -188.180 Base-Backbone interact. energy: -0.000 local terms energy: -167.231962 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -647.471930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.471930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.564101 (E_RNA) where: Base-Base interactions energy: -482.544 where: short stacking energy: -182.287 Base-Backbone interact. energy: -0.197 local terms energy: -164.822447 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.461 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -627.214993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.214993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.322703 (E_RNA) where: Base-Base interactions energy: -470.419 where: short stacking energy: -176.479 Base-Backbone interact. energy: -0.042 local terms energy: -156.861636 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -632.426780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.426780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.645322 (E_RNA) where: Base-Base interactions energy: -476.871 where: short stacking energy: -180.948 Base-Backbone interact. energy: -0.280 local terms energy: -155.494629 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -602.246194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626575 (E_RNA) where: Base-Base interactions energy: -459.284 where: short stacking energy: -176.497 Base-Backbone interact. energy: -0.001 local terms energy: -143.341229 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -607.797519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.226286 (E_RNA) where: Base-Base interactions energy: -458.136 where: short stacking energy: -177.845 Base-Backbone interact. energy: -0.043 local terms energy: -150.048129 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -615.404126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.404126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597993 (E_RNA) where: Base-Base interactions energy: -457.599 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.156 local terms energy: -157.843040 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -599.030045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793636 (E_RNA) where: Base-Base interactions energy: -452.314 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.446 local terms energy: -147.033986 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -599.310247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.787132 (E_RNA) where: Base-Base interactions energy: -460.786 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.001 local terms energy: -139.000335 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -50.711 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -575.934476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405880 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.285 local terms energy: -144.007080 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -651.454155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.454155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.587889 (E_RNA) where: Base-Base interactions energy: -479.826 where: short stacking energy: -186.641 Base-Backbone interact. energy: -0.041 local terms energy: -171.720595 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -641.389154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.389154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.588234 (E_RNA) where: Base-Base interactions energy: -472.517 where: short stacking energy: -180.861 Base-Backbone interact. energy: -0.001 local terms energy: -169.126066 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -638.879013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.879013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.187367 (E_RNA) where: Base-Base interactions energy: -476.491 where: short stacking energy: -181.844 Base-Backbone interact. energy: -0.169 local terms energy: -162.527428 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -616.444533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.444533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.745199 (E_RNA) where: Base-Base interactions energy: -456.246 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.620 local terms energy: -161.339905 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -620.934427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.934427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.125686 (E_RNA) where: Base-Base interactions energy: -474.038 where: short stacking energy: -183.833 Base-Backbone interact. energy: -0.042 local terms energy: -147.046036 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -608.119707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250467 (E_RNA) where: Base-Base interactions energy: -458.734 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.008 local terms energy: -149.507948 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.279 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: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -602.992428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.992428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574230 (E_RNA) where: Base-Base interactions energy: -450.648 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.219 local terms energy: -152.707487 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -603.531839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.531839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808349 (E_RNA) where: Base-Base interactions energy: -453.130 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.043 local terms energy: -150.635718 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -599.853185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167846 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.386 local terms energy: -146.654148 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -578.852585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336253 (E_RNA) where: Base-Base interactions energy: -446.113 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.009 local terms energy: -133.214317 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -47.499 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: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -638.981846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.981846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.093019 (E_RNA) where: Base-Base interactions energy: -478.101 where: short stacking energy: -185.856 Base-Backbone interact. energy: -0.001 local terms energy: -161.281245 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -639.781972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.781972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.387963 (E_RNA) where: Base-Base interactions energy: -473.613 where: short stacking energy: -181.684 Base-Backbone interact. energy: -0.122 local terms energy: -166.652809 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -50.471 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -625.946515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.946515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.196228 (E_RNA) where: Base-Base interactions energy: -464.497 where: short stacking energy: -177.601 Base-Backbone interact. energy: -0.000 local terms energy: -161.699462 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -623.047295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.047295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.068931 (E_RNA) where: Base-Base interactions energy: -469.236 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.211 local terms energy: -153.621890 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -615.684702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.684702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.901392 (E_RNA) where: Base-Base interactions energy: -468.747 where: short stacking energy: -181.827 Base-Backbone interact. energy: -0.208 local terms energy: -146.947084 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -48.550 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: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -625.455187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.455187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.728129 (E_RNA) where: Base-Base interactions energy: -469.774 where: short stacking energy: -181.559 Base-Backbone interact. energy: -0.083 local terms energy: -155.870708 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.592 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -605.253583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682388 (E_RNA) where: Base-Base interactions energy: -457.129 where: short stacking energy: -181.456 Base-Backbone interact. energy: -0.043 local terms energy: -148.809218 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -611.359619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.359619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.549758 (E_RNA) where: Base-Base interactions energy: -460.897 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.560 local terms energy: -150.091920 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -588.143831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294845 (E_RNA) where: Base-Base interactions energy: -448.813 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.003 local terms energy: -139.478249 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.259 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -578.653173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.653173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886868 (E_RNA) where: Base-Base interactions energy: -447.779 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.244 local terms energy: -130.863775 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -47.556 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -643.466396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.466396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.743006 (E_RNA) where: Base-Base interactions energy: -480.425 where: short stacking energy: -186.099 Base-Backbone interact. energy: -0.002 local terms energy: -164.502529 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -630.154241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.154241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.369564 (E_RNA) where: Base-Base interactions energy: -471.533 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.401 local terms energy: -158.469760 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -637.748005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.748005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.865314 (E_RNA) where: Base-Base interactions energy: -469.244 where: short stacking energy: -180.800 Base-Backbone interact. energy: -0.000 local terms energy: -168.621543 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -620.414522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.414522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.677900 (E_RNA) where: Base-Base interactions energy: -463.493 where: short stacking energy: -175.899 Base-Backbone interact. energy: -0.001 local terms energy: -157.183691 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.735 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: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -620.923603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.923603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.439975 (E_RNA) where: Base-Base interactions energy: -464.092 where: short stacking energy: -181.188 Base-Backbone interact. energy: -0.169 local terms energy: -157.178538 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.520 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -622.224573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.224573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.451001 (E_RNA) where: Base-Base interactions energy: -468.776 where: short stacking energy: -180.548 Base-Backbone interact. energy: -0.002 local terms energy: -153.672331 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.501 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: 435 Temperature: 1.200000 Total energy: -600.921624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.921624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457730 (E_RNA) where: Base-Base interactions energy: -449.313 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.289 local terms energy: -151.855310 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -577.505083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.841727 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.007 local terms energy: -139.339287 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -585.457585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791403 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.125 local terms energy: -148.197909 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.914 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -591.216131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.563153 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.238 local terms energy: -147.959725 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -46.876 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: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -657.452883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.452883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.658185 (E_RNA) where: Base-Base interactions energy: -486.335 where: short stacking energy: -185.396 Base-Backbone interact. energy: -0.043 local terms energy: -171.280463 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -52.649 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -637.841279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.841279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.016164 (E_RNA) where: Base-Base interactions energy: -471.688 where: short stacking energy: -182.130 Base-Backbone interact. energy: -0.001 local terms energy: -166.327242 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -630.157045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.157045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.404648 (E_RNA) where: Base-Base interactions energy: -473.872 where: short stacking energy: -178.200 Base-Backbone interact. energy: -0.280 local terms energy: -156.252599 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -629.202994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.202994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.587461 (E_RNA) where: Base-Base interactions energy: -475.239 where: short stacking energy: -186.625 Base-Backbone interact. energy: -0.001 local terms energy: -154.347791 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -611.390511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.681269 (E_RNA) where: Base-Base interactions energy: -462.858 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.447 local terms energy: -148.375911 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -615.765302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.765302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.327123 (E_RNA) where: Base-Base interactions energy: -460.562 where: short stacking energy: -178.076 Base-Backbone interact. energy: -0.216 local terms energy: -155.549342 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -599.831416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.397770 (E_RNA) where: Base-Base interactions energy: -453.863 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.083 local terms energy: -146.627748 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -595.818847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251984 (E_RNA) where: Base-Base interactions energy: -452.148 where: short stacking energy: -176.514 Base-Backbone interact. energy: -0.003 local terms energy: -144.101042 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -583.804497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.804497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242214 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.239 local terms energy: -142.176684 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -597.918892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192634 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.003 local terms energy: -153.667900 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -45.857 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -646.320989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.320989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.419759 (E_RNA) where: Base-Base interactions energy: -481.020 where: short stacking energy: -181.417 Base-Backbone interact. energy: -0.163 local terms energy: -165.237425 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -637.891942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.891942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.923151 (E_RNA) where: Base-Base interactions energy: -484.173 where: short stacking energy: -185.157 Base-Backbone interact. energy: -0.000 local terms energy: -153.750119 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -629.061843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.061843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.132899 (E_RNA) where: Base-Base interactions energy: -474.637 where: short stacking energy: -180.755 Base-Backbone interact. energy: -0.002 local terms energy: -154.494096 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -51.192 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -622.547256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.547256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.767911 (E_RNA) where: Base-Base interactions energy: -465.858 where: short stacking energy: -181.541 Base-Backbone interact. energy: -0.128 local terms energy: -156.781797 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -620.143468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.143468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.423461 (E_RNA) where: Base-Base interactions energy: -465.225 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.002 local terms energy: -155.196752 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -604.662642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066786 (E_RNA) where: Base-Base interactions energy: -456.453 where: short stacking energy: -175.742 Base-Backbone interact. energy: 0.319 local terms energy: -148.932925 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -593.222763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.222763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403867 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.204 local terms energy: -149.452239 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -598.724408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313967 (E_RNA) where: Base-Base interactions energy: -449.861 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.216 local terms energy: -149.236897 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -47.784 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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -607.960257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920322 (E_RNA) where: Base-Base interactions energy: -460.083 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.002 local terms energy: -148.835968 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -587.235576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814556 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.008 local terms energy: -150.703157 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -46.624 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -648.440727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.440727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.606014 (E_RNA) where: Base-Base interactions energy: -478.491 where: short stacking energy: -180.982 Base-Backbone interact. energy: -0.043 local terms energy: -170.072224 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -634.545462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.545462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.952040 (E_RNA) where: Base-Base interactions energy: -469.203 where: short stacking energy: -177.168 Base-Backbone interact. energy: -0.000 local terms energy: -165.780683 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -633.273820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.273820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.443786 (E_RNA) where: Base-Base interactions energy: -472.178 where: short stacking energy: -180.024 Base-Backbone interact. energy: -0.001 local terms energy: -161.264894 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.827 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: 438 Temperature: 1.050000 Total energy: -624.618603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.618603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.744632 (E_RNA) where: Base-Base interactions energy: -469.108 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.005 local terms energy: -155.631552 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.899 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -627.742252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.742252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.048541 (E_RNA) where: Base-Base interactions energy: -467.987 where: short stacking energy: -178.660 Base-Backbone interact. energy: -0.000 local terms energy: -160.061166 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.312 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -614.711357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.711357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.844429 (E_RNA) where: Base-Base interactions energy: -459.522 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.001 local terms energy: -155.321186 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -615.550356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.550356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.858341 (E_RNA) where: Base-Base interactions energy: -461.284 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.521 local terms energy: -154.052861 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -586.373903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020328 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.158 local terms energy: -146.959548 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -49.730 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -599.723699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.723699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852103 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.000 local terms energy: -152.400771 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -579.081652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.081652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520613 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.009 local terms energy: -134.540198 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -653.432987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.432987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.819075 (E_RNA) where: Base-Base interactions energy: -477.780 where: short stacking energy: -181.014 Base-Backbone interact. energy: -0.845 local terms energy: -175.194377 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -633.999821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.999821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.061309 (E_RNA) where: Base-Base interactions energy: -473.325 where: short stacking energy: -182.864 Base-Backbone interact. energy: -0.157 local terms energy: -160.579646 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -632.603628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.603628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.721016 (E_RNA) where: Base-Base interactions energy: -469.344 where: short stacking energy: -176.476 Base-Backbone interact. energy: -0.000 local terms energy: -163.376536 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -627.330970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.330970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.452394 (E_RNA) where: Base-Base interactions energy: -470.316 where: short stacking energy: -179.150 Base-Backbone interact. energy: -0.004 local terms energy: -157.131819 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -617.194772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.194772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.091546 (E_RNA) where: Base-Base interactions energy: -463.263 where: short stacking energy: -178.862 Base-Backbone interact. energy: -0.001 local terms energy: -154.827014 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.513 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: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -618.997526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.997526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.498256 (E_RNA) where: Base-Base interactions energy: -468.869 where: short stacking energy: -179.378 Base-Backbone interact. energy: -0.001 local terms energy: -150.628749 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -602.522301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627748 (E_RNA) where: Base-Base interactions energy: -451.463 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.165 local terms energy: -150.999527 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.641 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -582.701409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950580 (E_RNA) where: Base-Base interactions energy: -446.352 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.015 local terms energy: -138.839027 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -598.458255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839672 (E_RNA) where: Base-Base interactions energy: -451.287 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.122 local terms energy: -147.430416 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -592.042385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.643164 (E_RNA) where: Base-Base interactions energy: -449.421 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.001 local terms energy: -143.220672 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -643.356385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.356385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.475756 (E_RNA) where: Base-Base interactions energy: -485.823 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.000 local terms energy: -157.720815 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -639.265871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.265871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.498126 (E_RNA) where: Base-Base interactions energy: -474.107 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.001 local terms energy: -165.390172 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -633.485476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.485476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.748074 (E_RNA) where: Base-Base interactions energy: -467.741 where: short stacking energy: -178.792 Base-Backbone interact. energy: -0.417 local terms energy: -165.589972 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.820 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -621.365530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.365530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.838148 (E_RNA) where: Base-Base interactions energy: -460.110 where: short stacking energy: -178.467 Base-Backbone interact. energy: -0.001 local terms energy: -161.727571 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -627.255120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.255120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.584993 (E_RNA) where: Base-Base interactions energy: -477.833 where: short stacking energy: -180.321 Base-Backbone interact. energy: -0.002 local terms energy: -149.750573 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -610.441290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.441290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.467737 (E_RNA) where: Base-Base interactions energy: -462.095 where: short stacking energy: -182.377 Base-Backbone interact. energy: -0.001 local terms energy: -151.398870 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 1.026 (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: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -614.087369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.087369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.219543 (E_RNA) where: Base-Base interactions energy: -470.301 where: short stacking energy: -177.153 Base-Backbone interact. energy: -0.001 local terms energy: -143.917487 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -586.715632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.956684 (E_RNA) where: Base-Base interactions energy: -453.083 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.002 local terms energy: -134.500452 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -583.468120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730553 (E_RNA) where: Base-Base interactions energy: -448.748 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.002 local terms energy: -134.980519 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -591.271312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958752 (E_RNA) where: Base-Base interactions energy: -446.351 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.002 local terms energy: -145.605774 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -47.793 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -647.672079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.814015 (E_RNA) where: Base-Base interactions energy: -486.377 where: short stacking energy: -184.914 Base-Backbone interact. energy: -0.001 local terms energy: -161.435780 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.145 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: 441 Temperature: 0.950000 Total energy: -636.552819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.552819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.274998 (E_RNA) where: Base-Base interactions energy: -468.844 where: short stacking energy: -183.695 Base-Backbone interact. energy: -1.182 local terms energy: -167.249054 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.416 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: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -632.742913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.742913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.886138 (E_RNA) where: Base-Base interactions energy: -469.185 where: short stacking energy: -180.481 Base-Backbone interact. energy: -0.001 local terms energy: -163.700498 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -626.586413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.586413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.727299 (E_RNA) where: Base-Base interactions energy: -465.269 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.290 local terms energy: -161.511547 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.141 (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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -624.260894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.260894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.407110 (E_RNA) where: Base-Base interactions energy: -471.817 where: short stacking energy: -179.661 Base-Backbone interact. energy: -0.001 local terms energy: -152.589622 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -615.771259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.771259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.884391 (E_RNA) where: Base-Base interactions energy: -469.277 where: short stacking energy: -177.799 Base-Backbone interact. energy: -0.011 local terms energy: -146.596072 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -604.804349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.719314 (E_RNA) where: Base-Base interactions energy: -451.166 where: short stacking energy: -177.191 Base-Backbone interact. energy: -0.146 local terms energy: -154.407337 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -598.774599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982277 (E_RNA) where: Base-Base interactions energy: -458.279 where: short stacking energy: -174.880 Base-Backbone interact. energy: -0.003 local terms energy: -140.699948 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -579.166651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.166651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481764 (E_RNA) where: Base-Base interactions energy: -448.028 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.439 local terms energy: -131.014587 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -47.935 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -594.301088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.301088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.132222 (E_RNA) where: Base-Base interactions energy: -452.370 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -142.760684 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -650.126511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.126511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.196396 (E_RNA) where: Base-Base interactions energy: -481.716 where: short stacking energy: -184.495 Base-Backbone interact. energy: -0.529 local terms energy: -167.951890 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -640.378762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.378762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.572466 (E_RNA) where: Base-Base interactions energy: -473.260 where: short stacking energy: -183.033 Base-Backbone interact. energy: -0.002 local terms energy: -167.310121 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -51.485 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -631.914696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.914696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.502711 (E_RNA) where: Base-Base interactions energy: -474.918 where: short stacking energy: -180.171 Base-Backbone interact. energy: -0.044 local terms energy: -157.540805 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -629.397060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.397060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.567403 (E_RNA) where: Base-Base interactions energy: -473.999 where: short stacking energy: -183.732 Base-Backbone interact. energy: -0.002 local terms energy: -155.565942 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -48.802 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -613.782170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.782170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.035221 (E_RNA) where: Base-Base interactions energy: -461.764 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.001 local terms energy: -152.270235 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -608.443956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.443956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.122710 (E_RNA) where: Base-Base interactions energy: -459.447 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.041 local terms energy: -149.634895 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -610.189430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.189430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.460906 (E_RNA) where: Base-Base interactions energy: -461.740 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.148 local terms energy: -149.171053 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -607.403609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.403609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.675839 (E_RNA) where: Base-Base interactions energy: -454.621 where: short stacking energy: -176.510 Base-Backbone interact. energy: -0.001 local terms energy: -153.053918 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -583.277652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.480388 (E_RNA) where: Base-Base interactions energy: -447.214 where: short stacking energy: -170.932 Base-Backbone interact. energy: 1.557 local terms energy: -137.824058 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -565.532748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969900 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -162.225 Base-Backbone interact. energy: 0.387 local terms energy: -130.662521 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -645.677815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.677815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.982772 (E_RNA) where: Base-Base interactions energy: -482.149 where: short stacking energy: -189.409 Base-Backbone interact. energy: -0.322 local terms energy: -163.511594 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -51.526 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: 443 Temperature: 0.950000 Total energy: -646.422208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.422208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.569603 (E_RNA) where: Base-Base interactions energy: -484.133 where: short stacking energy: -183.839 Base-Backbone interact. energy: -0.367 local terms energy: -163.188044 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -629.558667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.558667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.913962 (E_RNA) where: Base-Base interactions energy: -468.234 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.000 local terms energy: -162.430860 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -624.601968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.601968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.776725 (E_RNA) where: Base-Base interactions energy: -468.290 where: short stacking energy: -175.785 Base-Backbone interact. energy: -0.017 local terms energy: -156.469808 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -618.843748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.843748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.056356 (E_RNA) where: Base-Base interactions energy: -468.107 where: short stacking energy: -179.128 Base-Backbone interact. energy: -0.003 local terms energy: -150.946220 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -46.637 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -613.544893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.544893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.766756 (E_RNA) where: Base-Base interactions energy: -465.635 where: short stacking energy: -180.491 Base-Backbone interact. energy: -0.212 local terms energy: -147.919365 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -605.579503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880258 (E_RNA) where: Base-Base interactions energy: -456.293 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.281 local terms energy: -149.306191 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -46.431 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: 443 Temperature: 1.250000 Total energy: -596.380128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810917 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.001 local terms energy: -148.312110 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -587.234849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706408 (E_RNA) where: Base-Base interactions energy: -443.626 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.217 local terms energy: -143.931782 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -569.284956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.720393 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.128 local terms energy: -128.009265 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -648.978238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.978238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.156270 (E_RNA) where: Base-Base interactions energy: -487.537 where: short stacking energy: -182.262 Base-Backbone interact. energy: -0.000 local terms energy: -161.618857 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -640.498419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.498419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.022893 (E_RNA) where: Base-Base interactions energy: -481.682 where: short stacking energy: -185.928 Base-Backbone interact. energy: -0.211 local terms energy: -159.238033 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.524 (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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -632.034968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.034968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.069853 (E_RNA) where: Base-Base interactions energy: -476.691 where: short stacking energy: -181.142 Base-Backbone interact. energy: -0.001 local terms energy: -155.377923 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -627.537795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.537795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809214 (E_RNA) where: Base-Base interactions energy: -462.965 where: short stacking energy: -179.574 Base-Backbone interact. energy: -0.001 local terms energy: -164.843699 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -51.377 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -622.581222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.581222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.764846 (E_RNA) where: Base-Base interactions energy: -473.829 where: short stacking energy: -176.942 Base-Backbone interact. energy: -0.042 local terms energy: -148.894196 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -607.456436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.456436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.089195 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.000 local terms energy: -154.605216 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -599.983772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295085 (E_RNA) where: Base-Base interactions energy: -449.277 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.575 local terms energy: -150.605669 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -588.135800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353470 (E_RNA) where: Base-Base interactions energy: -443.922 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.611 local terms energy: -143.819854 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -571.712099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406662 (E_RNA) where: Base-Base interactions energy: -445.332 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.173 local terms energy: -126.901599 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -583.657940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204693 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.815 local terms energy: -144.186082 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -655.192438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.192438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.236238 (E_RNA) where: Base-Base interactions energy: -484.471 where: short stacking energy: -185.836 Base-Backbone interact. energy: -0.041 local terms energy: -172.036627 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -643.298054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.298054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.464076 (E_RNA) where: Base-Base interactions energy: -486.505 where: short stacking energy: -185.271 Base-Backbone interact. energy: -0.123 local terms energy: -156.836915 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.716 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -631.312115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.312115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.385326 (E_RNA) where: Base-Base interactions energy: -466.261 where: short stacking energy: -180.485 Base-Backbone interact. energy: -0.223 local terms energy: -164.901018 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.704 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -632.724057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.724057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.103250 (E_RNA) where: Base-Base interactions energy: -470.077 where: short stacking energy: -180.234 Base-Backbone interact. energy: -0.216 local terms energy: -162.810758 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -623.881673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.881673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.101260 (E_RNA) where: Base-Base interactions energy: -461.866 where: short stacking energy: -180.031 Base-Backbone interact. energy: -0.075 local terms energy: -162.160203 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -613.903257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.903257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.961672 (E_RNA) where: Base-Base interactions energy: -463.804 where: short stacking energy: -175.398 Base-Backbone interact. energy: -0.001 local terms energy: -150.156395 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.032 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -599.786024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.786024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497848 (E_RNA) where: Base-Base interactions energy: -447.960 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.238 local terms energy: -152.299598 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -45.073 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -601.984114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.984114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166716 (E_RNA) where: Base-Base interactions energy: -451.237 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.403 local terms energy: -150.526072 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -578.512657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063236 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.041 local terms energy: -142.699948 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -43.200 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -574.232523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762392 (E_RNA) where: Base-Base interactions energy: -428.694 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.581 local terms energy: -147.343991 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -645.852079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.852079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.049608 (E_RNA) where: Base-Base interactions energy: -472.976 where: short stacking energy: -185.151 Base-Backbone interact. energy: -0.041 local terms energy: -173.032823 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -638.692797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.692797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.973944 (E_RNA) where: Base-Base interactions energy: -479.753 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.043 local terms energy: -159.177545 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -634.281904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.281904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.396878 (E_RNA) where: Base-Base interactions energy: -471.564 where: short stacking energy: -181.314 Base-Backbone interact. energy: -0.235 local terms energy: -162.598273 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.093 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: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -629.828365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.828365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.320245 (E_RNA) where: Base-Base interactions energy: -475.409 where: short stacking energy: -180.942 Base-Backbone interact. energy: -0.000 local terms energy: -154.910670 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -628.924910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.924910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.621628 (E_RNA) where: Base-Base interactions energy: -469.497 where: short stacking energy: -178.559 Base-Backbone interact. energy: -0.829 local terms energy: -159.295252 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -601.198371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.198371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433666 (E_RNA) where: Base-Base interactions energy: -458.835 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.212 local terms energy: -144.928103 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -603.663991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.663991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.228935 (E_RNA) where: Base-Base interactions energy: -457.415 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.244 local terms energy: -146.569674 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -600.488126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.488126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832707 (E_RNA) where: Base-Base interactions energy: -450.766 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.005 local terms energy: -150.061881 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -47.022 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -598.505578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910225 (E_RNA) where: Base-Base interactions energy: -458.747 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.004 local terms energy: -141.123084 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -566.128852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.782785 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.022 local terms energy: -134.751422 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -44.618 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -639.126373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.126373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.275955 (E_RNA) where: Base-Base interactions energy: -479.228 where: short stacking energy: -182.062 Base-Backbone interact. energy: -0.002 local terms energy: -160.046369 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -632.281501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.281501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.590833 (E_RNA) where: Base-Base interactions energy: -478.685 where: short stacking energy: -184.273 Base-Backbone interact. energy: -0.001 local terms energy: -153.904485 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -48.433 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: 447 Temperature: 1.000000 Total energy: -637.165153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.165153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.278250 (E_RNA) where: Base-Base interactions energy: -471.666 where: short stacking energy: -178.125 Base-Backbone interact. energy: -0.042 local terms energy: -165.570965 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -633.625813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.625813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.965383 (E_RNA) where: Base-Base interactions energy: -476.838 where: short stacking energy: -182.907 Base-Backbone interact. energy: -0.001 local terms energy: -157.403829 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -625.018120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.018120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.265668 (E_RNA) where: Base-Base interactions energy: -470.405 where: short stacking energy: -180.322 Base-Backbone interact. energy: -0.001 local terms energy: -154.859485 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -620.582482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.582482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.787602 (E_RNA) where: Base-Base interactions energy: -466.075 where: short stacking energy: -177.977 Base-Backbone interact. energy: -0.279 local terms energy: -154.433583 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.202 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: 447 Temperature: 1.200000 Total energy: -590.988731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.988731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.279147 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.027 local terms energy: -143.427253 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -615.336952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.336952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.869033 (E_RNA) where: Base-Base interactions energy: -468.514 where: short stacking energy: -180.490 Base-Backbone interact. energy: -0.002 local terms energy: -149.581658 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -607.514394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631461 (E_RNA) where: Base-Base interactions energy: -467.583 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.001 local terms energy: -140.046735 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.376 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -571.831295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479487 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.281 local terms energy: -137.603507 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -641.264880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.264880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.519263 (E_RNA) where: Base-Base interactions energy: -477.045 where: short stacking energy: -182.370 Base-Backbone interact. energy: -0.001 local terms energy: -165.365034 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -636.219784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.219784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.609304 (E_RNA) where: Base-Base interactions energy: -474.478 where: short stacking energy: -183.320 Base-Backbone interact. energy: -0.239 local terms energy: -162.958288 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -628.706850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.706850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.387426 (E_RNA) where: Base-Base interactions energy: -461.210 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.340 local terms energy: -167.837091 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -50.315 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: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -632.046790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.046790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.171116 (E_RNA) where: Base-Base interactions energy: -473.398 where: short stacking energy: -182.863 Base-Backbone interact. energy: -0.000 local terms energy: -158.772823 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -49.821 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -627.857394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.857394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.231974 (E_RNA) where: Base-Base interactions energy: -469.531 where: short stacking energy: -180.542 Base-Backbone interact. energy: -0.173 local terms energy: -158.528176 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -617.001421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.001421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.312724 (E_RNA) where: Base-Base interactions energy: -460.680 where: short stacking energy: -180.838 Base-Backbone interact. energy: -0.240 local terms energy: -156.392966 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -52.320 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: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -618.416656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.416656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.694699 (E_RNA) where: Base-Base interactions energy: -463.697 where: short stacking energy: -180.112 Base-Backbone interact. energy: -0.000 local terms energy: -156.135589 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -590.971184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691129 (E_RNA) where: Base-Base interactions energy: -450.602 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.125 local terms energy: -140.964120 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -582.719488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398184 (E_RNA) where: Base-Base interactions energy: -456.871 where: short stacking energy: -179.656 Base-Backbone interact. energy: 0.348 local terms energy: -126.875164 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -581.675643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.675643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981000 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.259 local terms energy: -143.903721 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -48.255 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -645.209537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.209537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.499943 (E_RNA) where: Base-Base interactions energy: -470.050 where: short stacking energy: -178.027 Base-Backbone interact. energy: -0.197 local terms energy: -175.252753 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -634.241282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.241282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.615342 (E_RNA) where: Base-Base interactions energy: -469.469 where: short stacking energy: -185.024 Base-Backbone interact. energy: -0.000 local terms energy: -165.146311 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -630.265026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.265026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.744574 (E_RNA) where: Base-Base interactions energy: -476.538 where: short stacking energy: -182.626 Base-Backbone interact. energy: -0.239 local terms energy: -153.967836 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -637.684611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.684611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.822337 (E_RNA) where: Base-Base interactions energy: -471.808 where: short stacking energy: -179.852 Base-Backbone interact. energy: -0.044 local terms energy: -165.970727 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -51.501 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -620.451107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.451107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.005545 (E_RNA) where: Base-Base interactions energy: -467.413 where: short stacking energy: -183.594 Base-Backbone interact. energy: -0.000 local terms energy: -153.592430 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -618.231273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.231273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.503022 (E_RNA) where: Base-Base interactions energy: -463.777 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.000 local terms energy: -154.725813 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -598.602927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.602927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894864 (E_RNA) where: Base-Base interactions energy: -459.738 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.001 local terms energy: -139.155910 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -595.739654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.217169 (E_RNA) where: Base-Base interactions energy: -456.145 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.616 local terms energy: -139.729603 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -593.570754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119155 (E_RNA) where: Base-Base interactions energy: -453.953 where: short stacking energy: -175.999 Base-Backbone interact. energy: -0.004 local terms energy: -140.162473 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -47.387 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -589.536733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822065 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.239 local terms energy: -148.943050 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -50.433 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -655.838419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.838419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.096294 (E_RNA) where: Base-Base interactions energy: -487.352 where: short stacking energy: -190.578 Base-Backbone interact. energy: -0.000 local terms energy: -168.743730 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -49.022 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -637.292644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.292644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.389757 (E_RNA) where: Base-Base interactions energy: -473.556 where: short stacking energy: -179.005 Base-Backbone interact. energy: -0.289 local terms energy: -164.875963 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -634.729220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.729220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.954672 (E_RNA) where: Base-Base interactions energy: -473.470 where: short stacking energy: -178.727 Base-Backbone interact. energy: -0.240 local terms energy: -161.244361 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -51.101 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -625.675564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.675564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.412181 (E_RNA) where: Base-Base interactions energy: -462.697 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.211 local terms energy: -163.503806 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -618.033750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.033750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.130775 (E_RNA) where: Base-Base interactions energy: -466.703 where: short stacking energy: -178.834 Base-Backbone interact. energy: -0.000 local terms energy: -151.427662 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -49.193 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: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -620.810470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.810470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.922779 (E_RNA) where: Base-Base interactions energy: -466.041 where: short stacking energy: -177.434 Base-Backbone interact. energy: -0.003 local terms energy: -154.878840 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -610.791461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.791461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934882 (E_RNA) where: Base-Base interactions energy: -459.541 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.001 local terms energy: -151.392908 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -594.632367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203668 (E_RNA) where: Base-Base interactions energy: -446.058 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.724 local terms energy: -148.422571 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.724 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -584.617874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.617874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.646509 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.003 local terms energy: -139.514467 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -584.916578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.238655 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.246 local terms energy: -142.280948 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -48.846 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -644.603820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.603820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.126574 (E_RNA) where: Base-Base interactions energy: -483.790 where: short stacking energy: -185.932 Base-Backbone interact. energy: -0.530 local terms energy: -160.807005 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.228 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -639.524181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.524181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.634435 (E_RNA) where: Base-Base interactions energy: -479.623 where: short stacking energy: -184.535 Base-Backbone interact. energy: -0.016 local terms energy: -159.995200 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -631.398401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.398401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.500784 (E_RNA) where: Base-Base interactions energy: -469.356 where: short stacking energy: -178.679 Base-Backbone interact. energy: -0.041 local terms energy: -162.102966 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -615.525270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.525270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.323833 (E_RNA) where: Base-Base interactions energy: -464.016 where: short stacking energy: -176.539 Base-Backbone interact. energy: -0.001 local terms energy: -152.306630 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -615.244699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.244699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.582503 (E_RNA) where: Base-Base interactions energy: -455.822 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.000 local terms energy: -159.974864 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -613.411755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.411755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.760753 (E_RNA) where: Base-Base interactions energy: -467.523 where: short stacking energy: -183.279 Base-Backbone interact. energy: -0.002 local terms energy: -146.236265 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.041 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -607.422285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.422285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.774897 (E_RNA) where: Base-Base interactions energy: -462.510 where: short stacking energy: -179.895 Base-Backbone interact. energy: -0.042 local terms energy: -145.222975 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -595.261979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441047 (E_RNA) where: Base-Base interactions energy: -445.676 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.123 local terms energy: -149.707255 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -581.136212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466819 (E_RNA) where: Base-Base interactions energy: -442.322 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.178 local terms energy: -139.002249 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -583.279038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312167 (E_RNA) where: Base-Base interactions energy: -445.965 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.156 local terms energy: -138.191368 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.311 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: 452 Temperature: 0.900000 Total energy: -652.627300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.627300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.795205 (E_RNA) where: Base-Base interactions energy: -484.841 where: short stacking energy: -187.129 Base-Backbone interact. energy: -0.001 local terms energy: -167.953523 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -50.582 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -634.991045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.991045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.094664 (E_RNA) where: Base-Base interactions energy: -472.148 where: short stacking energy: -180.771 Base-Backbone interact. energy: -0.290 local terms energy: -162.656650 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -637.779952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.779952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.127725 (E_RNA) where: Base-Base interactions energy: -470.514 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.124 local terms energy: -168.332779 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.348 (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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -630.558640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.558640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.602983 (E_RNA) where: Base-Base interactions energy: -474.346 where: short stacking energy: -183.242 Base-Backbone interact. energy: -0.128 local terms energy: -157.172111 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -618.625472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.625472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.936802 (E_RNA) where: Base-Base interactions energy: -472.338 where: short stacking energy: -177.889 Base-Backbone interact. energy: -0.211 local terms energy: -146.387739 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -619.126300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.126300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.238707 (E_RNA) where: Base-Base interactions energy: -452.934 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.003 local terms energy: -166.300758 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -618.108961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.108961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.340991 (E_RNA) where: Base-Base interactions energy: -475.197 where: short stacking energy: -178.045 Base-Backbone interact. energy: -0.001 local terms energy: -143.143232 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -599.443657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.503128 (E_RNA) where: Base-Base interactions energy: -453.429 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.596 local terms energy: -145.769987 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -584.299892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970562 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.122 local terms energy: -146.899860 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -589.544756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878968 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.002 local terms energy: -144.934084 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -46.778 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -650.182480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.182480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.238148 (E_RNA) where: Base-Base interactions energy: -487.746 where: short stacking energy: -185.266 Base-Backbone interact. energy: -0.000 local terms energy: -162.492255 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -643.900050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.900050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.164005 (E_RNA) where: Base-Base interactions energy: -474.560 where: short stacking energy: -186.080 Base-Backbone interact. energy: -0.203 local terms energy: -169.400988 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -633.190866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.190866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.742214 (E_RNA) where: Base-Base interactions energy: -472.669 where: short stacking energy: -178.804 Base-Backbone interact. energy: -0.000 local terms energy: -161.073006 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -51.339 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: 453 Temperature: 1.050000 Total energy: -628.530102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.530102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.066031 (E_RNA) where: Base-Base interactions energy: -464.226 where: short stacking energy: -177.333 Base-Backbone interact. energy: -0.211 local terms energy: -164.629444 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -613.095807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.095807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.820904 (E_RNA) where: Base-Base interactions energy: -459.455 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.048 local terms energy: -154.317990 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -612.768203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.768203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.886621 (E_RNA) where: Base-Base interactions energy: -469.511 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.157 local terms energy: -143.219125 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -602.368317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529793 (E_RNA) where: Base-Base interactions energy: -452.591 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.001 local terms energy: -149.937220 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -587.692067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.692067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235606 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.002 local terms energy: -145.016438 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -569.033605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650657 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.001 local terms energy: -140.045297 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -46.175 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -585.046385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.492309 (E_RNA) where: Base-Base interactions energy: -443.727 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.621 local terms energy: -142.750673 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -645.826582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.826582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.916554 (E_RNA) where: Base-Base interactions energy: -475.725 where: short stacking energy: -179.307 Base-Backbone interact. energy: -0.001 local terms energy: -170.190669 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.010 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -648.958243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.958243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.282484 (E_RNA) where: Base-Base interactions energy: -475.926 where: short stacking energy: -185.335 Base-Backbone interact. energy: -0.000 local terms energy: -173.402558 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -622.153676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.153676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.679952 (E_RNA) where: Base-Base interactions energy: -472.805 where: short stacking energy: -179.097 Base-Backbone interact. energy: -0.002 local terms energy: -149.873016 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -47.687 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: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -633.355768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.355768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.541469 (E_RNA) where: Base-Base interactions energy: -474.431 where: short stacking energy: -181.569 Base-Backbone interact. energy: -0.001 local terms energy: -159.109495 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -625.159836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.159836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.362616 (E_RNA) where: Base-Base interactions energy: -462.596 where: short stacking energy: -182.276 Base-Backbone interact. energy: -0.004 local terms energy: -162.762046 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -611.396102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.396102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671581 (E_RNA) where: Base-Base interactions energy: -458.229 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.167 local terms energy: -153.275559 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -47.297 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -603.495402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.495402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.364046 (E_RNA) where: Base-Base interactions energy: -450.662 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.138 local terms energy: -153.564142 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -48.152 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: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -591.628075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974255 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.068 local terms energy: -139.653902 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -592.675300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.054937 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.042 local terms energy: -145.866094 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -49.365 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -574.787486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702022 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.000 local terms energy: -146.401256 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -642.683563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.683563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.744558 (E_RNA) where: Base-Base interactions energy: -481.333 where: short stacking energy: -187.125 Base-Backbone interact. energy: -0.000 local terms energy: -161.561272 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.061 (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: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -642.998550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.998550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.309626 (E_RNA) where: Base-Base interactions energy: -472.674 where: short stacking energy: -180.447 Base-Backbone interact. energy: -0.320 local terms energy: -170.314770 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -625.529345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.529345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.629548 (E_RNA) where: Base-Base interactions energy: -468.156 where: short stacking energy: -181.588 Base-Backbone interact. energy: -1.014 local terms energy: -156.459652 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -625.969699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.969699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.569028 (E_RNA) where: Base-Base interactions energy: -464.364 where: short stacking energy: -181.659 Base-Backbone interact. energy: -0.575 local terms energy: -161.630609 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -47.489 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -620.464962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.464962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.720093 (E_RNA) where: Base-Base interactions energy: -471.670 where: short stacking energy: -180.179 Base-Backbone interact. energy: -0.042 local terms energy: -149.008706 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -49.484 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -614.062356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.062356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.301151 (E_RNA) where: Base-Base interactions energy: -460.355 where: short stacking energy: -184.195 Base-Backbone interact. energy: -0.805 local terms energy: -153.141881 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -47.235 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: 455 Temperature: 1.200000 Total energy: -600.697426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.697426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.333117 (E_RNA) where: Base-Base interactions energy: -451.122 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.125 local terms energy: -150.086001 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -46.374 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -600.217210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394129 (E_RNA) where: Base-Base interactions energy: -457.979 where: short stacking energy: -177.374 Base-Backbone interact. energy: -0.657 local terms energy: -141.906172 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -586.843183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305438 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.002 local terms energy: -142.403839 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -47.876 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -566.606185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.606185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701414 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.010 local terms energy: -134.948133 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -643.264658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.264658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.408565 (E_RNA) where: Base-Base interactions energy: -479.765 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.239 local terms energy: -165.616313 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -638.196957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.196957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.358805 (E_RNA) where: Base-Base interactions energy: -483.626 where: short stacking energy: -190.337 Base-Backbone interact. energy: -0.051 local terms energy: -154.755713 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -639.883707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.883707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.101106 (E_RNA) where: Base-Base interactions energy: -474.656 where: short stacking energy: -183.549 Base-Backbone interact. energy: -0.001 local terms energy: -165.444012 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -48.798 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: 456 Temperature: 1.050000 Total energy: -628.308071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.308071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.602711 (E_RNA) where: Base-Base interactions energy: -474.592 where: short stacking energy: -183.579 Base-Backbone interact. energy: -0.156 local terms energy: -153.854201 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -634.932647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.932647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.997673 (E_RNA) where: Base-Base interactions energy: -474.066 where: short stacking energy: -180.818 Base-Backbone interact. energy: -0.000 local terms energy: -160.931897 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -617.713280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.713280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.994218 (E_RNA) where: Base-Base interactions energy: -464.179 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.042 local terms energy: -153.772982 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -46.902 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: 456 Temperature: 1.200000 Total energy: -602.974488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.974488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.070959 (E_RNA) where: Base-Base interactions energy: -453.356 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.003 local terms energy: -149.712789 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.268 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: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -603.297325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012363 (E_RNA) where: Base-Base interactions energy: -458.923 where: short stacking energy: -174.675 Base-Backbone interact. energy: -0.290 local terms energy: -144.799498 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.877 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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -589.801251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980069 (E_RNA) where: Base-Base interactions energy: -452.943 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.008 local terms energy: -137.541144 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -562.940395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.940395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787225 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.123 local terms energy: -131.302514 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -641.398439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.398439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.633052 (E_RNA) where: Base-Base interactions energy: -473.487 where: short stacking energy: -179.672 Base-Backbone interact. energy: -0.001 local terms energy: -168.145676 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -51.711 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: 457 Temperature: 0.950000 Total energy: -640.816517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.816517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.939646 (E_RNA) where: Base-Base interactions energy: -469.241 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.000 local terms energy: -172.030283 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -634.553519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.553519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.695036 (E_RNA) where: Base-Base interactions energy: -475.142 where: short stacking energy: -183.585 Base-Backbone interact. energy: -0.239 local terms energy: -159.605154 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -631.504273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.504273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.645673 (E_RNA) where: Base-Base interactions energy: -470.369 where: short stacking energy: -181.289 Base-Backbone interact. energy: -0.156 local terms energy: -161.233340 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -615.973210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.973210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.210226 (E_RNA) where: Base-Base interactions energy: -462.133 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.042 local terms energy: -154.034878 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -600.332682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542656 (E_RNA) where: Base-Base interactions energy: -457.316 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.398 local terms energy: -142.828901 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -46.059 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: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -608.891824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.109780 (E_RNA) where: Base-Base interactions energy: -463.910 where: short stacking energy: -180.810 Base-Backbone interact. energy: -0.002 local terms energy: -145.198078 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.536 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -594.265133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.265133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.751158 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.001 local terms energy: -140.929121 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -597.485207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814810 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.575 local terms energy: -148.359889 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -568.064600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.064600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.930003 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.245 local terms energy: -129.092324 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -647.356071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.356071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.507496 (E_RNA) where: Base-Base interactions energy: -482.716 where: short stacking energy: -188.432 Base-Backbone interact. energy: -0.000 local terms energy: -164.791598 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -51.003 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -645.150683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.150683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.333756 (E_RNA) where: Base-Base interactions energy: -477.128 where: short stacking energy: -182.208 Base-Backbone interact. energy: -0.001 local terms energy: -169.759705 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -638.694912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.694912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.940465 (E_RNA) where: Base-Base interactions energy: -475.505 where: short stacking energy: -181.751 Base-Backbone interact. energy: -0.165 local terms energy: -163.270623 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -623.589026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.589026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.649382 (E_RNA) where: Base-Base interactions energy: -467.807 where: short stacking energy: -177.350 Base-Backbone interact. energy: -0.041 local terms energy: -155.800741 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.123 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: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -618.463025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.463025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.804255 (E_RNA) where: Base-Base interactions energy: -461.024 where: short stacking energy: -178.451 Base-Backbone interact. energy: -0.739 local terms energy: -157.042077 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.490 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: 458 Temperature: 1.150000 Total energy: -608.587834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.587834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.794230 (E_RNA) where: Base-Base interactions energy: -458.191 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.028 local terms energy: -150.575988 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -612.346944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.346944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.885836 (E_RNA) where: Base-Base interactions energy: -463.376 where: short stacking energy: -180.967 Base-Backbone interact. energy: -0.892 local terms energy: -148.851465 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -611.023326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.023326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.351131 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.581 local terms energy: -158.539547 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -584.518861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.518861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449028 (E_RNA) where: Base-Base interactions energy: -443.076 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.001 local terms energy: -142.372075 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -570.929185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432307 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.157 local terms energy: -133.404376 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -46.776 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: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -646.251420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.251420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.512425 (E_RNA) where: Base-Base interactions energy: -476.742 where: short stacking energy: -183.711 Base-Backbone interact. energy: -0.001 local terms energy: -170.056535 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -647.165889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.165889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.359686 (E_RNA) where: Base-Base interactions energy: -479.260 where: short stacking energy: -185.529 Base-Backbone interact. energy: -0.001 local terms energy: -168.099351 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -641.727052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.727052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.028552 (E_RNA) where: Base-Base interactions energy: -477.510 where: short stacking energy: -185.711 Base-Backbone interact. energy: -0.001 local terms energy: -164.909363 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.302 (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: 459 Temperature: 1.050000 Total energy: -626.731171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.731171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.830307 (E_RNA) where: Base-Base interactions energy: -467.799 where: short stacking energy: -176.091 Base-Backbone interact. energy: -0.000 local terms energy: -159.031168 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -49.827 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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -616.449414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.449414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.838130 (E_RNA) where: Base-Base interactions energy: -471.684 where: short stacking energy: -178.708 Base-Backbone interact. energy: -0.000 local terms energy: -145.153548 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -607.991184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.991184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262701 (E_RNA) where: Base-Base interactions energy: -462.366 where: short stacking energy: -177.236 Base-Backbone interact. energy: -0.001 local terms energy: -146.140500 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -598.513808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.513808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858148 (E_RNA) where: Base-Base interactions energy: -457.513 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.293 local terms energy: -141.052061 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -47.841 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -591.205907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855826 (E_RNA) where: Base-Base interactions energy: -450.814 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.002 local terms energy: -141.040006 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -49.440 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -582.601276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.601276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863642 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.019 local terms energy: -137.639798 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -572.252977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568490 (E_RNA) where: Base-Base interactions energy: -446.035 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.281 local terms energy: -126.251717 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -48.491 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -642.934749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.934749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.343951 (E_RNA) where: Base-Base interactions energy: -475.319 where: short stacking energy: -184.504 Base-Backbone interact. energy: -0.000 local terms energy: -168.122519 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.409 (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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -636.784288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.784288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.015765 (E_RNA) where: Base-Base interactions energy: -475.867 where: short stacking energy: -179.109 Base-Backbone interact. energy: -0.530 local terms energy: -160.619104 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -629.950389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.950389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.082429 (E_RNA) where: Base-Base interactions energy: -468.038 where: short stacking energy: -180.838 Base-Backbone interact. energy: -0.280 local terms energy: -161.763669 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.959 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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -630.590990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.590990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.794225 (E_RNA) where: Base-Base interactions energy: -467.412 where: short stacking energy: -180.740 Base-Backbone interact. energy: -0.007 local terms energy: -163.376070 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -613.102729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.102729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.655220 (E_RNA) where: Base-Base interactions energy: -458.169 where: short stacking energy: -174.953 Base-Backbone interact. energy: -0.001 local terms energy: -155.592977 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -611.086124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.086124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.153588 (E_RNA) where: Base-Base interactions energy: -458.161 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.002 local terms energy: -152.990897 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -599.614094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.614094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965404 (E_RNA) where: Base-Base interactions energy: -455.907 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.005 local terms energy: -144.053595 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -44.998 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -589.108374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.108374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357457 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.001 local terms energy: -146.438978 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -587.048118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.048118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434784 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.293 local terms energy: -137.533258 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -45.975 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -574.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675685 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.212 local terms energy: -145.583875 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.613 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -645.467833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.467833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.825727 (E_RNA) where: Base-Base interactions energy: -483.291 where: short stacking energy: -185.223 Base-Backbone interact. energy: -0.000 local terms energy: -162.534717 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -631.068592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.068592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.328419 (E_RNA) where: Base-Base interactions energy: -467.640 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.124 local terms energy: -163.564436 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -630.340913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.340913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.949649 (E_RNA) where: Base-Base interactions energy: -473.969 where: short stacking energy: -176.459 Base-Backbone interact. energy: -0.001 local terms energy: -156.979973 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -627.338744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.338744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.633249 (E_RNA) where: Base-Base interactions energy: -473.762 where: short stacking energy: -181.510 Base-Backbone interact. energy: -0.000 local terms energy: -154.472232 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -623.020621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.020621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.362541 (E_RNA) where: Base-Base interactions energy: -464.191 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.000 local terms energy: -159.170918 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -604.468456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.468456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.336989 (E_RNA) where: Base-Base interactions energy: -456.860 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.576 local terms energy: -147.901764 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -47.648 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -613.014243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.014243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.618413 (E_RNA) where: Base-Base interactions energy: -466.755 where: short stacking energy: -180.796 Base-Backbone interact. energy: -0.428 local terms energy: -146.434892 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -579.973882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330091 (E_RNA) where: Base-Base interactions energy: -448.449 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.183 local terms energy: -131.697540 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -594.433550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.433550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070826 (E_RNA) where: Base-Base interactions energy: -442.858 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.001 local terms energy: -152.211546 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -46.818 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: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -579.488370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.488370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272697 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.214 local terms energy: -137.119560 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -644.924905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.924905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.007281 (E_RNA) where: Base-Base interactions energy: -476.574 where: short stacking energy: -182.462 Base-Backbone interact. energy: -0.238 local terms energy: -168.194907 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.469 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -640.190902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.190902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.427098 (E_RNA) where: Base-Base interactions energy: -475.688 where: short stacking energy: -180.916 Base-Backbone interact. energy: 0.567 local terms energy: -165.306678 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -629.980404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.980404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.283003 (E_RNA) where: Base-Base interactions energy: -475.077 where: short stacking energy: -179.363 Base-Backbone interact. energy: -0.000 local terms energy: -155.205665 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -618.813321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.813321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.115019 (E_RNA) where: Base-Base interactions energy: -465.193 where: short stacking energy: -181.275 Base-Backbone interact. energy: -0.000 local terms energy: -153.921624 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -612.877955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.040511 (E_RNA) where: Base-Base interactions energy: -462.638 where: short stacking energy: -178.423 Base-Backbone interact. energy: -0.246 local terms energy: -150.156577 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -613.820650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.820650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.283578 (E_RNA) where: Base-Base interactions energy: -460.826 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.123 local terms energy: -153.334092 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -594.722009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184311 (E_RNA) where: Base-Base interactions energy: -455.394 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.003 local terms energy: -139.786881 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -48.839 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -596.261629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.261629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804971 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.006 local terms energy: -151.913622 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -579.784586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.784586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530606 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.488 local terms energy: -149.620403 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -587.861883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508682 (E_RNA) where: Base-Base interactions energy: -451.473 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.127 local terms energy: -136.908749 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -50.219 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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -645.571351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.571351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.701613 (E_RNA) where: Base-Base interactions energy: -489.963 where: short stacking energy: -185.943 Base-Backbone interact. energy: -0.000 local terms energy: -155.738279 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.592 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -634.963021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.963021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.505898 (E_RNA) where: Base-Base interactions energy: -468.973 where: short stacking energy: -179.408 Base-Backbone interact. energy: -0.001 local terms energy: -166.532385 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -630.556050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.556050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.725912 (E_RNA) where: Base-Base interactions energy: -464.947 where: short stacking energy: -177.903 Base-Backbone interact. energy: -0.333 local terms energy: -165.446630 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -49.211 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: 463 Temperature: 1.050000 Total energy: -619.501809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.501809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.649649 (E_RNA) where: Base-Base interactions energy: -465.524 where: short stacking energy: -179.019 Base-Backbone interact. energy: -0.051 local terms energy: -154.074893 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -46.163 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -617.839000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.839000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.161253 (E_RNA) where: Base-Base interactions energy: -453.292 where: short stacking energy: -174.988 Base-Backbone interact. energy: -0.280 local terms energy: -164.589047 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -620.497519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.497519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.682094 (E_RNA) where: Base-Base interactions energy: -462.294 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.279 local terms energy: -158.108934 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.970 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: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -607.584344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.584344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.955520 (E_RNA) where: Base-Base interactions energy: -461.907 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.001 local terms energy: -146.047604 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -588.126865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819829 (E_RNA) where: Base-Base interactions energy: -443.761 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.239 local terms energy: -144.820176 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -588.805881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779472 (E_RNA) where: Base-Base interactions energy: -452.588 where: short stacking energy: -172.763 Base-Backbone interact. energy: -0.051 local terms energy: -137.140528 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.194 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: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -591.217963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.458462 (E_RNA) where: Base-Base interactions energy: -452.352 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.240 local terms energy: -138.866629 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.443 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -646.706353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.706353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.747251 (E_RNA) where: Base-Base interactions energy: -488.480 where: short stacking energy: -188.191 Base-Backbone interact. energy: -0.001 local terms energy: -158.629984 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -643.603685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.603685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.662884 (E_RNA) where: Base-Base interactions energy: -477.228 where: short stacking energy: -179.873 Base-Backbone interact. energy: -0.003 local terms energy: -166.431692 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -51.004 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -627.837335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.837335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.230174 (E_RNA) where: Base-Base interactions energy: -471.685 where: short stacking energy: -175.951 Base-Backbone interact. energy: -0.002 local terms energy: -156.543256 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -622.797639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.797639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.987094 (E_RNA) where: Base-Base interactions energy: -463.693 where: short stacking energy: -179.593 Base-Backbone interact. energy: -0.004 local terms energy: -159.290264 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -621.331471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.331471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.480572 (E_RNA) where: Base-Base interactions energy: -469.163 where: short stacking energy: -181.277 Base-Backbone interact. energy: -0.293 local terms energy: -152.024496 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -618.969470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.969470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.216268 (E_RNA) where: Base-Base interactions energy: -466.456 where: short stacking energy: -181.735 Base-Backbone interact. energy: -0.243 local terms energy: -152.517288 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -600.751481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552495 (E_RNA) where: Base-Base interactions energy: -460.778 where: short stacking energy: -180.509 Base-Backbone interact. energy: -0.157 local terms energy: -140.617580 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.666 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -581.973192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349199 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.157 local terms energy: -139.659393 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -586.667315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233920 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.530 local terms energy: -138.878919 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -578.456718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.456718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505114 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.181 local terms energy: -145.155079 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -45.791 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -645.972667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.972667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.386015 (E_RNA) where: Base-Base interactions energy: -476.828 where: short stacking energy: -181.351 Base-Backbone interact. energy: -0.001 local terms energy: -169.557264 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -50.138 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: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -640.708813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.708813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.876465 (E_RNA) where: Base-Base interactions energy: -477.370 where: short stacking energy: -179.809 Base-Backbone interact. energy: -0.414 local terms energy: -163.092092 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -623.237948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.237948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.465310 (E_RNA) where: Base-Base interactions energy: -472.241 where: short stacking energy: -180.947 Base-Backbone interact. energy: -1.296 local terms energy: -149.927893 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.420 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: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -626.629170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.629170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.674695 (E_RNA) where: Base-Base interactions energy: -471.228 where: short stacking energy: -180.597 Base-Backbone interact. energy: -1.073 local terms energy: -154.374125 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -614.456723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.456723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.686225 (E_RNA) where: Base-Base interactions energy: -465.904 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.202 local terms energy: -148.579770 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -608.458142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.546343 (E_RNA) where: Base-Base interactions energy: -465.152 where: short stacking energy: -177.492 Base-Backbone interact. energy: -0.001 local terms energy: -143.393221 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -44.996 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -602.487604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.487604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.652490 (E_RNA) where: Base-Base interactions energy: -455.897 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.156 local terms energy: -146.599278 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -593.299330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129142 (E_RNA) where: Base-Base interactions energy: -453.689 where: short stacking energy: -177.327 Base-Backbone interact. energy: -0.002 local terms energy: -142.809063 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -594.561088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882279 (E_RNA) where: Base-Base interactions energy: -444.634 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.016 local terms energy: -150.232397 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -584.737988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.737988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310519 (E_RNA) where: Base-Base interactions energy: -450.202 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.927 local terms energy: -134.181724 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -46.820 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: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -641.910800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.910800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.919568 (E_RNA) where: Base-Base interactions energy: -480.373 where: short stacking energy: -179.169 Base-Backbone interact. energy: -0.124 local terms energy: -161.422859 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -640.461950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.461950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.637968 (E_RNA) where: Base-Base interactions energy: -479.040 where: short stacking energy: -182.095 Base-Backbone interact. energy: -0.575 local terms energy: -161.396820 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -636.262098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.262098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.600464 (E_RNA) where: Base-Base interactions energy: -469.919 where: short stacking energy: -177.615 Base-Backbone interact. energy: -0.001 local terms energy: -166.991122 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -620.219272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.219272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.364352 (E_RNA) where: Base-Base interactions energy: -469.411 where: short stacking energy: -178.343 Base-Backbone interact. energy: -0.041 local terms energy: -150.912016 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.135 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: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -619.161009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.161009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.196483 (E_RNA) where: Base-Base interactions energy: -469.781 where: short stacking energy: -178.164 Base-Backbone interact. energy: -0.001 local terms energy: -149.413929 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -609.952836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.952836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.269430 (E_RNA) where: Base-Base interactions energy: -468.267 where: short stacking energy: -178.724 Base-Backbone interact. energy: -0.157 local terms energy: -141.846057 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -616.960035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.960035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.112612 (E_RNA) where: Base-Base interactions energy: -462.044 where: short stacking energy: -178.857 Base-Backbone interact. energy: -0.588 local terms energy: -154.488420 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.153 (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: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -605.449125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.449125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.958361 (E_RNA) where: Base-Base interactions energy: -454.471 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.000 local terms energy: -151.487273 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -588.876778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.876778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077533 (E_RNA) where: Base-Base interactions energy: -451.957 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.990 local terms energy: -136.130458 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -48.561 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -573.723743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138007 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.001 local terms energy: -149.312260 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -47.684 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: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -643.859701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.859701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.107617 (E_RNA) where: Base-Base interactions energy: -474.779 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.000 local terms energy: -169.328245 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.613 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -646.602255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.602255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.824765 (E_RNA) where: Base-Base interactions energy: -481.733 where: short stacking energy: -185.489 Base-Backbone interact. energy: -0.164 local terms energy: -164.928291 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -638.751588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.751588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.853498 (E_RNA) where: Base-Base interactions energy: -479.784 where: short stacking energy: -187.143 Base-Backbone interact. energy: -0.001 local terms energy: -159.068429 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -618.531219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.531219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.849319 (E_RNA) where: Base-Base interactions energy: -472.329 where: short stacking energy: -180.338 Base-Backbone interact. energy: -0.041 local terms energy: -146.478743 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -626.247191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.247191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.493005 (E_RNA) where: Base-Base interactions energy: -464.066 where: short stacking energy: -177.845 Base-Backbone interact. energy: -0.002 local terms energy: -162.425041 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.520 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -610.011330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.011330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.149256 (E_RNA) where: Base-Base interactions energy: -463.088 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.590 local terms energy: -146.471865 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -610.915503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.398837 (E_RNA) where: Base-Base interactions energy: -453.267 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.000 local terms energy: -158.131234 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -48.014 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -595.665096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774047 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.003 local terms energy: -148.739221 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -589.273373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.273373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829529 (E_RNA) where: Base-Base interactions energy: -448.527 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.156 local terms energy: -141.145649 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -49.219 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -592.813820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277043 (E_RNA) where: Base-Base interactions energy: -449.937 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.001 local terms energy: -143.339504 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -656.326568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.326568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.454311 (E_RNA) where: Base-Base interactions energy: -487.954 where: short stacking energy: -187.837 Base-Backbone interact. energy: -0.001 local terms energy: -168.500181 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.187 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -636.572953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.572953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.056242 (E_RNA) where: Base-Base interactions energy: -474.545 where: short stacking energy: -183.505 Base-Backbone interact. energy: -0.559 local terms energy: -161.952336 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.571 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -646.203761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.203761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.401318 (E_RNA) where: Base-Base interactions energy: -486.145 where: short stacking energy: -187.682 Base-Backbone interact. energy: -0.574 local terms energy: -159.681713 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -50.560 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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -619.943793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.943793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.090717 (E_RNA) where: Base-Base interactions energy: -468.087 where: short stacking energy: -178.284 Base-Backbone interact. energy: -0.001 local terms energy: -152.002439 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -607.152843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.152843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446576 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.042 local terms energy: -159.399360 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -51.143 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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -615.253912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.253912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.445820 (E_RNA) where: Base-Base interactions energy: -468.165 where: short stacking energy: -177.848 Base-Backbone interact. energy: -0.001 local terms energy: -147.280342 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -604.796367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.233060 (E_RNA) where: Base-Base interactions energy: -448.326 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.736 local terms energy: -156.171710 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -48.870 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: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -608.862869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.862869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118430 (E_RNA) where: Base-Base interactions energy: -469.970 where: short stacking energy: -177.464 Base-Backbone interact. energy: -0.000 local terms energy: -139.148229 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -581.650957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031544 (E_RNA) where: Base-Base interactions energy: -447.857 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.004 local terms energy: -134.170951 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -590.778700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054971 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.600 local terms energy: -151.766784 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.865 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: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -646.064390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.064390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.209976 (E_RNA) where: Base-Base interactions energy: -481.611 where: short stacking energy: -180.965 Base-Backbone interact. energy: -0.238 local terms energy: -164.360602 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -637.730783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.730783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.995978 (E_RNA) where: Base-Base interactions energy: -486.801 where: short stacking energy: -183.980 Base-Backbone interact. energy: -0.211 local terms energy: -150.984194 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -633.452162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.452162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.796312 (E_RNA) where: Base-Base interactions energy: -472.720 where: short stacking energy: -182.071 Base-Backbone interact. energy: -0.377 local terms energy: -160.699264 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -613.656924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.656924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.905619 (E_RNA) where: Base-Base interactions energy: -461.144 where: short stacking energy: -179.040 Base-Backbone interact. energy: -0.005 local terms energy: -152.756705 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -619.112871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.112871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.330077 (E_RNA) where: Base-Base interactions energy: -465.647 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.002 local terms energy: -153.681211 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -47.280 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: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -619.619459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.619459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.974072 (E_RNA) where: Base-Base interactions energy: -461.796 where: short stacking energy: -182.359 Base-Backbone interact. energy: -0.001 local terms energy: -158.177034 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -609.076850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.479364 (E_RNA) where: Base-Base interactions energy: -458.274 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.284 local terms energy: -150.921159 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -602.692594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.692594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265068 (E_RNA) where: Base-Base interactions energy: -456.871 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.002 local terms energy: -146.392677 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -47.412 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -588.141180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276701 (E_RNA) where: Base-Base interactions energy: -452.371 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.003 local terms energy: -135.902965 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -580.761358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401410 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.217 local terms energy: -139.935007 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -644.367500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.367500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.461485 (E_RNA) where: Base-Base interactions energy: -481.809 where: short stacking energy: -185.042 Base-Backbone interact. energy: -0.163 local terms energy: -162.489431 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -643.178173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.178173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.281223 (E_RNA) where: Base-Base interactions energy: -478.189 where: short stacking energy: -182.843 Base-Backbone interact. energy: -0.005 local terms energy: -165.087543 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.807 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -628.423560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.423560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.730865 (E_RNA) where: Base-Base interactions energy: -465.808 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.003 local terms energy: -162.919973 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -625.219947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.219947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.400758 (E_RNA) where: Base-Base interactions energy: -469.926 where: short stacking energy: -184.289 Base-Backbone interact. energy: -0.291 local terms energy: -155.442603 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -618.889142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.889142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.157903 (E_RNA) where: Base-Base interactions energy: -464.694 where: short stacking energy: -174.667 Base-Backbone interact. energy: -0.063 local terms energy: -154.401756 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -618.134201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.134201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.443141 (E_RNA) where: Base-Base interactions energy: -466.773 where: short stacking energy: -177.497 Base-Backbone interact. energy: -0.001 local terms energy: -151.669392 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -50.143 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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -604.421313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.421313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.871598 (E_RNA) where: Base-Base interactions energy: -448.945 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.041 local terms energy: -155.885620 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.708 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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -600.884769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.884769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084227 (E_RNA) where: Base-Base interactions energy: -460.178 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.000 local terms energy: -141.068195 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -595.059630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342171 (E_RNA) where: Base-Base interactions energy: -463.792 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.006 local terms energy: -131.544064 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -48.802 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -570.268536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698654 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.051 local terms energy: -139.544320 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -651.354705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.354705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.523662 (E_RNA) where: Base-Base interactions energy: -482.803 where: short stacking energy: -187.659 Base-Backbone interact. energy: -0.041 local terms energy: -168.679514 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -49.166 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: 471 Temperature: 0.950000 Total energy: -637.445895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.445895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.802424 (E_RNA) where: Base-Base interactions energy: -477.561 where: short stacking energy: -182.509 Base-Backbone interact. energy: -0.004 local terms energy: -160.237165 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -636.011509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.011509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.318269 (E_RNA) where: Base-Base interactions energy: -480.087 where: short stacking energy: -181.371 Base-Backbone interact. energy: -0.126 local terms energy: -156.104467 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -623.048835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.048835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.497034 (E_RNA) where: Base-Base interactions energy: -465.700 where: short stacking energy: -178.073 Base-Backbone interact. energy: -0.007 local terms energy: -157.790009 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.984 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -617.784330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.784330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.010631 (E_RNA) where: Base-Base interactions energy: -468.809 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.060 local terms energy: -149.141267 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -616.643545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.643545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.817383 (E_RNA) where: Base-Base interactions energy: -468.976 where: short stacking energy: -179.813 Base-Backbone interact. energy: -0.001 local terms energy: -147.840506 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -603.533858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.718622 (E_RNA) where: Base-Base interactions energy: -449.944 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.857 local terms energy: -152.917994 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.609 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -608.725429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.725429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.956309 (E_RNA) where: Base-Base interactions energy: -457.391 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.001 local terms energy: -151.813789 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.231 (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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -592.903862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.903862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440464 (E_RNA) where: Base-Base interactions energy: -444.249 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.001 local terms energy: -149.189855 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -581.592481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779009 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.022 local terms energy: -150.822406 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -51.581 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: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -652.709216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.709216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.745110 (E_RNA) where: Base-Base interactions energy: -481.782 where: short stacking energy: -180.957 Base-Backbone interact. energy: -0.633 local terms energy: -170.330405 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -636.421921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.421921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.489000 (E_RNA) where: Base-Base interactions energy: -470.617 where: short stacking energy: -178.094 Base-Backbone interact. energy: -0.575 local terms energy: -166.730974 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -630.223583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.223583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.593598 (E_RNA) where: Base-Base interactions energy: -470.820 where: short stacking energy: -180.630 Base-Backbone interact. energy: -0.003 local terms energy: -159.770858 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.075 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: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -635.804699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.804699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.973290 (E_RNA) where: Base-Base interactions energy: -473.800 where: short stacking energy: -181.791 Base-Backbone interact. energy: -0.122 local terms energy: -162.050726 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -617.000801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.000801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.502167 (E_RNA) where: Base-Base interactions energy: -461.484 where: short stacking energy: -179.723 Base-Backbone interact. energy: -0.011 local terms energy: -156.088948 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -614.207207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.207207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.460183 (E_RNA) where: Base-Base interactions energy: -457.423 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.294 local terms energy: -156.742697 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.416 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: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -604.273255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.662333 (E_RNA) where: Base-Base interactions energy: -458.777 where: short stacking energy: -174.756 Base-Backbone interact. energy: -0.156 local terms energy: -145.729236 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.213 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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -594.983448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.983448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289108 (E_RNA) where: Base-Base interactions energy: -445.269 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.041 local terms energy: -149.978830 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -597.867563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442103 (E_RNA) where: Base-Base interactions energy: -454.328 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.122 local terms energy: -143.992148 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -43.671 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: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -586.787344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214480 (E_RNA) where: Base-Base interactions energy: -443.822 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.000 local terms energy: -143.392357 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -645.652473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.652473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.860839 (E_RNA) where: Base-Base interactions energy: -475.037 where: short stacking energy: -188.477 Base-Backbone interact. energy: -0.002 local terms energy: -170.981587 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -640.808321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.808321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.873673 (E_RNA) where: Base-Base interactions energy: -484.708 where: short stacking energy: -185.558 Base-Backbone interact. energy: -0.000 local terms energy: -157.730407 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -631.198594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.198594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.311009 (E_RNA) where: Base-Base interactions energy: -471.241 where: short stacking energy: -180.430 Base-Backbone interact. energy: -0.001 local terms energy: -160.069272 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -631.341331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.341331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.600411 (E_RNA) where: Base-Base interactions energy: -469.737 where: short stacking energy: -179.070 Base-Backbone interact. energy: -0.198 local terms energy: -161.665172 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.520 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: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -611.088382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.088382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.193081 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.641 local terms energy: -160.786895 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -600.742835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.742835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103356 (E_RNA) where: Base-Base interactions energy: -456.644 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.214 local terms energy: -144.245460 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -604.122153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.650225 (E_RNA) where: Base-Base interactions energy: -457.291 where: short stacking energy: -178.453 Base-Backbone interact. energy: -0.003 local terms energy: -147.356474 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -46.710 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: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -608.771185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.771185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.421221 (E_RNA) where: Base-Base interactions energy: -455.535 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.150 local terms energy: -153.736015 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -47.039 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -604.806835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.806835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.547075 (E_RNA) where: Base-Base interactions energy: -458.061 where: short stacking energy: -174.121 Base-Backbone interact. energy: -1.237 local terms energy: -146.248586 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -587.073160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552834 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.001 local terms energy: -152.192748 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.264 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: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -652.447776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.447776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.525919 (E_RNA) where: Base-Base interactions energy: -478.064 where: short stacking energy: -182.941 Base-Backbone interact. energy: -0.239 local terms energy: -174.270592 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -633.135451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.135451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.431291 (E_RNA) where: Base-Base interactions energy: -472.473 where: short stacking energy: -181.503 Base-Backbone interact. energy: -0.001 local terms energy: -162.650531 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -635.054638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.054638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.218735 (E_RNA) where: Base-Base interactions energy: -475.687 where: short stacking energy: -183.525 Base-Backbone interact. energy: -0.239 local terms energy: -159.292263 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -627.793385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.793385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.071942 (E_RNA) where: Base-Base interactions energy: -460.777 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.127 local terms energy: -167.166979 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -616.065385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.065385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.867600 (E_RNA) where: Base-Base interactions energy: -455.859 where: short stacking energy: -179.586 Base-Backbone interact. energy: -0.000 local terms energy: -161.008235 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -600.743491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.193401 (E_RNA) where: Base-Base interactions energy: -466.109 where: short stacking energy: -175.934 Base-Backbone interact. energy: -0.003 local terms energy: -135.080967 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -614.041988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.224389 (E_RNA) where: Base-Base interactions energy: -458.903 where: short stacking energy: -180.152 Base-Backbone interact. energy: -0.002 local terms energy: -155.319718 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -46.792 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -603.745306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.085613 (E_RNA) where: Base-Base interactions energy: -456.702 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.488 local terms energy: -146.896122 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -46.464 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: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -589.005957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.005957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318961 (E_RNA) where: Base-Base interactions energy: -442.167 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.001 local terms energy: -147.150687 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -580.539419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.873306 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.001 local terms energy: -139.631579 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -652.535205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.535205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.757882 (E_RNA) where: Base-Base interactions energy: -485.016 where: short stacking energy: -185.763 Base-Backbone interact. energy: -0.001 local terms energy: -167.967085 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -637.612099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.612099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.686372 (E_RNA) where: Base-Base interactions energy: -486.007 where: short stacking energy: -184.376 Base-Backbone interact. energy: -0.001 local terms energy: -153.087738 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -634.857656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.857656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.112995 (E_RNA) where: Base-Base interactions energy: -471.241 where: short stacking energy: -179.161 Base-Backbone interact. energy: -0.041 local terms energy: -163.830899 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -626.955633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.955633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.140820 (E_RNA) where: Base-Base interactions energy: -465.438 where: short stacking energy: -176.959 Base-Backbone interact. energy: -0.041 local terms energy: -161.661300 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -619.950188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.950188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.985360 (E_RNA) where: Base-Base interactions energy: -482.138 where: short stacking energy: -184.897 Base-Backbone interact. energy: -0.042 local terms energy: -137.805670 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -619.798205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.798205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.899370 (E_RNA) where: Base-Base interactions energy: -465.821 where: short stacking energy: -180.815 Base-Backbone interact. energy: -0.001 local terms energy: -154.077280 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -601.403332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764984 (E_RNA) where: Base-Base interactions energy: -454.053 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.003 local terms energy: -147.709745 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -608.215414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.215414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378594 (E_RNA) where: Base-Base interactions energy: -460.962 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.201 local terms energy: -147.215253 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -599.806961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827775 (E_RNA) where: Base-Base interactions energy: -455.708 where: short stacking energy: -175.587 Base-Backbone interact. energy: -0.001 local terms energy: -144.118746 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -586.823212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.823212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971888 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.003 local terms energy: -143.518652 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -650.995903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.995903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.169580 (E_RNA) where: Base-Base interactions energy: -485.364 where: short stacking energy: -187.733 Base-Backbone interact. energy: -0.001 local terms energy: -165.804815 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.428 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: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -629.400704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.400704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.547810 (E_RNA) where: Base-Base interactions energy: -472.527 where: short stacking energy: -181.827 Base-Backbone interact. energy: -0.002 local terms energy: -157.018277 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -629.856960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.118139 (E_RNA) where: Base-Base interactions energy: -458.398 where: short stacking energy: -179.327 Base-Backbone interact. energy: -0.083 local terms energy: -171.818269 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -622.756593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.756593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.203796 (E_RNA) where: Base-Base interactions energy: -463.844 where: short stacking energy: -172.057 Base-Backbone interact. energy: -0.291 local terms energy: -159.068866 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -618.847629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.847629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.914838 (E_RNA) where: Base-Base interactions energy: -455.258 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.001 local terms energy: -163.655348 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.739 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -619.165930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.463366 (E_RNA) where: Base-Base interactions energy: -469.271 where: short stacking energy: -176.933 Base-Backbone interact. energy: -0.293 local terms energy: -149.899007 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -47.104 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -619.283734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.283734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.662904 (E_RNA) where: Base-Base interactions energy: -462.106 where: short stacking energy: -176.519 Base-Backbone interact. energy: -0.002 local terms energy: -157.554764 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -590.195529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070453 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.123 local terms energy: -151.734814 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -46.544 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -583.248067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.248067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.539612 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.001 local terms energy: -140.290696 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.446 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: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -583.733415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.134819 (E_RNA) where: Base-Base interactions energy: -438.514 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.014 local terms energy: -145.607107 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -46.964 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: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -642.628013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.628013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.904244 (E_RNA) where: Base-Base interactions energy: -481.001 where: short stacking energy: -184.980 Base-Backbone interact. energy: -0.000 local terms energy: -161.902856 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -635.378036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.378036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.468207 (E_RNA) where: Base-Base interactions energy: -473.025 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.042 local terms energy: -162.452134 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -629.707726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.707726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.994059 (E_RNA) where: Base-Base interactions energy: -469.099 where: short stacking energy: -180.498 Base-Backbone interact. energy: -0.000 local terms energy: -161.867747 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -628.909855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.909855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.147849 (E_RNA) where: Base-Base interactions energy: -473.428 where: short stacking energy: -181.833 Base-Backbone interact. energy: -0.001 local terms energy: -155.718419 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -49.784 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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -609.051943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.346128 (E_RNA) where: Base-Base interactions energy: -451.917 where: short stacking energy: -177.146 Base-Backbone interact. energy: -0.216 local terms energy: -157.212848 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -47.086 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: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -602.961259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.961259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386405 (E_RNA) where: Base-Base interactions energy: -453.771 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.242 local terms energy: -149.373554 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.169 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: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -598.587497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.587497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821001 (E_RNA) where: Base-Base interactions energy: -457.993 where: short stacking energy: -175.293 Base-Backbone interact. energy: -0.002 local terms energy: -140.826762 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -47.963 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: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -600.217763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.861402 (E_RNA) where: Base-Base interactions energy: -461.214 where: short stacking energy: -180.291 Base-Backbone interact. energy: -0.352 local terms energy: -139.295590 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -580.206689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.206689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327991 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.002 local terms energy: -146.092195 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.991 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -586.381008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748683 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.140 local terms energy: -145.773331 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -47.808 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -648.211371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.211371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.273832 (E_RNA) where: Base-Base interactions energy: -478.796 where: short stacking energy: -185.408 Base-Backbone interact. energy: -0.163 local terms energy: -169.314367 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -640.766503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.766503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.982389 (E_RNA) where: Base-Base interactions energy: -478.343 where: short stacking energy: -184.499 Base-Backbone interact. energy: -0.122 local terms energy: -162.517424 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.489 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: 478 Temperature: 1.000000 Total energy: -624.260380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.260380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.756121 (E_RNA) where: Base-Base interactions energy: -468.568 where: short stacking energy: -180.325 Base-Backbone interact. energy: -0.157 local terms energy: -156.030940 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -630.916660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.916660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.437105 (E_RNA) where: Base-Base interactions energy: -470.129 where: short stacking energy: -184.515 Base-Backbone interact. energy: -0.003 local terms energy: -161.305130 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.336 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: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -611.907070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.907070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.476870 (E_RNA) where: Base-Base interactions energy: -462.862 where: short stacking energy: -179.884 Base-Backbone interact. energy: -0.174 local terms energy: -149.440649 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -621.891680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.891680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.993812 (E_RNA) where: Base-Base interactions energy: -470.319 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.287 local terms energy: -151.387304 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -603.802910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.802910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311719 (E_RNA) where: Base-Base interactions energy: -449.466 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.211 local terms energy: -154.634707 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -611.849968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.849968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.000961 (E_RNA) where: Base-Base interactions energy: -467.334 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.278 local terms energy: -144.389798 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -46.329 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: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -585.516503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906573 (E_RNA) where: Base-Base interactions energy: -448.738 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.007 local terms energy: -137.162214 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -578.210912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.210912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.540532 (E_RNA) where: Base-Base interactions energy: -445.905 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.001 local terms energy: -132.633939 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -47.279 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -642.259107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.259107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.434559 (E_RNA) where: Base-Base interactions energy: -480.617 where: short stacking energy: -180.094 Base-Backbone interact. energy: -0.001 local terms energy: -161.816898 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -643.605814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.605814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.725314 (E_RNA) where: Base-Base interactions energy: -477.841 where: short stacking energy: -179.382 Base-Backbone interact. energy: -0.001 local terms energy: -165.883614 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.898 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: 479 Temperature: 1.000000 Total energy: -622.896951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.896951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.326751 (E_RNA) where: Base-Base interactions energy: -458.116 where: short stacking energy: -177.718 Base-Backbone interact. energy: -0.330 local terms energy: -164.880653 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -621.111545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.111545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.721623 (E_RNA) where: Base-Base interactions energy: -469.265 where: short stacking energy: -180.141 Base-Backbone interact. energy: -0.003 local terms energy: -152.453785 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -616.817358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.817358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.026453 (E_RNA) where: Base-Base interactions energy: -464.344 where: short stacking energy: -180.032 Base-Backbone interact. energy: -0.591 local terms energy: -152.091437 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -619.886392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.886392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.176349 (E_RNA) where: Base-Base interactions energy: -467.058 where: short stacking energy: -180.239 Base-Backbone interact. energy: -0.888 local terms energy: -152.229869 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -607.383682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.383682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.864901 (E_RNA) where: Base-Base interactions energy: -453.169 where: short stacking energy: -177.281 Base-Backbone interact. energy: -0.083 local terms energy: -154.613456 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -599.305986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.305986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616357 (E_RNA) where: Base-Base interactions energy: -455.242 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.001 local terms energy: -144.373426 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -582.412662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564000 (E_RNA) where: Base-Base interactions energy: -452.168 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.044 local terms energy: -130.351648 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -44.576 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: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -583.303299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891254 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.001 local terms energy: -135.619898 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -647.313027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.313027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.345634 (E_RNA) where: Base-Base interactions energy: -479.444 where: short stacking energy: -181.556 Base-Backbone interact. energy: -0.576 local terms energy: -167.505167 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -633.109734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.109734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.245496 (E_RNA) where: Base-Base interactions energy: -474.302 where: short stacking energy: -182.231 Base-Backbone interact. energy: -0.041 local terms energy: -159.532268 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -628.980377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.980377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.475816 (E_RNA) where: Base-Base interactions energy: -467.325 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.001 local terms energy: -162.150052 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -622.029776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.029776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.310195 (E_RNA) where: Base-Base interactions energy: -461.997 where: short stacking energy: -178.094 Base-Backbone interact. energy: -0.003 local terms energy: -160.310666 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -617.746299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.746299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.927180 (E_RNA) where: Base-Base interactions energy: -462.806 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.435 local terms energy: -154.685734 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -620.290487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.290487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.679540 (E_RNA) where: Base-Base interactions energy: -456.493 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.630 local terms energy: -163.556790 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -605.670282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.670282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.970498 (E_RNA) where: Base-Base interactions energy: -462.105 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.075 local terms energy: -143.790314 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -48.736 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -603.929464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.929464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490676 (E_RNA) where: Base-Base interactions energy: -448.721 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.001 local terms energy: -155.768460 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.272 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: 480 Temperature: 1.300000 Total energy: -589.871268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475151 (E_RNA) where: Base-Base interactions energy: -450.475 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.007 local terms energy: -139.993423 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -569.727950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.727950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159321 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.409 local terms energy: -141.216805 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -641.777235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.777235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.900914 (E_RNA) where: Base-Base interactions energy: -476.016 where: short stacking energy: -182.990 Base-Backbone interact. energy: -0.003 local terms energy: -166.071516 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -633.447464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.447464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.680496 (E_RNA) where: Base-Base interactions energy: -480.517 where: short stacking energy: -187.197 Base-Backbone interact. energy: -0.004 local terms energy: -153.508527 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -619.897908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.897908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.094043 (E_RNA) where: Base-Base interactions energy: -462.328 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.158 local terms energy: -157.608340 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -638.468216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.468216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.822818 (E_RNA) where: Base-Base interactions energy: -475.250 where: short stacking energy: -176.420 Base-Backbone interact. energy: -0.550 local terms energy: -163.023207 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -49.761 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: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -617.894387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.894387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.497304 (E_RNA) where: Base-Base interactions energy: -466.748 where: short stacking energy: -178.632 Base-Backbone interact. energy: -0.295 local terms energy: -151.455112 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -617.789085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.789085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.070230 (E_RNA) where: Base-Base interactions energy: -459.756 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.001 local terms energy: -158.313680 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.723 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: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -615.823275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.823275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.419271 (E_RNA) where: Base-Base interactions energy: -464.909 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.002 local terms energy: -151.508772 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -596.065331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689814 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.002 local terms energy: -150.891748 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -49.183 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: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -585.538725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.538725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.358768 (E_RNA) where: Base-Base interactions energy: -441.477 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.003 local terms energy: -144.878952 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -47.852 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: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -580.527946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.257957 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.363 local terms energy: -147.377320 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -640.979630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.979630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.085108 (E_RNA) where: Base-Base interactions energy: -483.839 where: short stacking energy: -183.303 Base-Backbone interact. energy: -0.197 local terms energy: -157.048604 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -47.714 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: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -640.310701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.310701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.661781 (E_RNA) where: Base-Base interactions energy: -478.669 where: short stacking energy: -182.755 Base-Backbone interact. energy: -0.000 local terms energy: -161.992307 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.890 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -623.990677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.990677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.365613 (E_RNA) where: Base-Base interactions energy: -468.108 where: short stacking energy: -178.004 Base-Backbone interact. energy: -0.000 local terms energy: -156.256986 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -627.476657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.476657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.910855 (E_RNA) where: Base-Base interactions energy: -466.275 where: short stacking energy: -181.439 Base-Backbone interact. energy: -0.001 local terms energy: -161.635058 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.024 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -614.876438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.876438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496735 (E_RNA) where: Base-Base interactions energy: -465.184 where: short stacking energy: -182.853 Base-Backbone interact. energy: -0.122 local terms energy: -150.191007 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.743 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -612.886109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.886109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.253838 (E_RNA) where: Base-Base interactions energy: -459.477 where: short stacking energy: -177.127 Base-Backbone interact. energy: -0.002 local terms energy: -153.775017 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -597.408295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.408295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.546805 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.004 local terms energy: -147.702303 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -608.624233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.624233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835568 (E_RNA) where: Base-Base interactions energy: -462.284 where: short stacking energy: -178.550 Base-Backbone interact. energy: -0.008 local terms energy: -146.544024 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.823 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: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -602.453626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.453626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.631546 (E_RNA) where: Base-Base interactions energy: -449.385 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.616 local terms energy: -152.629709 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -48.710 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -578.742715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029729 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.124 local terms energy: -140.315898 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -50.248 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: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -641.675540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.675540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.884688 (E_RNA) where: Base-Base interactions energy: -486.420 where: short stacking energy: -189.629 Base-Backbone interact. energy: -0.522 local terms energy: -154.943018 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.645 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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -633.613656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.613656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.835232 (E_RNA) where: Base-Base interactions energy: -471.392 where: short stacking energy: -181.608 Base-Backbone interact. energy: -0.001 local terms energy: -162.442591 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.112 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: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -636.563576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.563576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.997307 (E_RNA) where: Base-Base interactions energy: -472.337 where: short stacking energy: -181.209 Base-Backbone interact. energy: -0.001 local terms energy: -164.659319 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.302 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: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -621.288354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.288354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.535739 (E_RNA) where: Base-Base interactions energy: -473.400 where: short stacking energy: -182.055 Base-Backbone interact. energy: -0.175 local terms energy: -147.960977 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.452 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: 483 Temperature: 1.100000 Total energy: -620.071045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.071045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.241989 (E_RNA) where: Base-Base interactions energy: -465.327 where: short stacking energy: -180.691 Base-Backbone interact. energy: -0.163 local terms energy: -154.752340 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -615.623508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.623508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.882959 (E_RNA) where: Base-Base interactions energy: -467.509 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.593 local terms energy: -147.781778 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -609.811445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.811445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.909162 (E_RNA) where: Base-Base interactions energy: -461.621 where: short stacking energy: -180.273 Base-Backbone interact. energy: -0.448 local terms energy: -147.840464 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -48.459 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: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -610.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.482983 (E_RNA) where: Base-Base interactions energy: -456.171 where: short stacking energy: -176.164 Base-Backbone interact. energy: -0.001 local terms energy: -154.311672 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.593 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: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -602.120745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.120745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.790828 (E_RNA) where: Base-Base interactions energy: -456.167 where: short stacking energy: -176.141 Base-Backbone interact. energy: -0.001 local terms energy: -146.622823 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -577.675641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190016 (E_RNA) where: Base-Base interactions energy: -438.892 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.001 local terms energy: -139.297211 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -46.798 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: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -645.530788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.530788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.783366 (E_RNA) where: Base-Base interactions energy: -476.771 where: short stacking energy: -182.435 Base-Backbone interact. energy: -0.003 local terms energy: -169.009851 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -630.028336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.028336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.192240 (E_RNA) where: Base-Base interactions energy: -474.344 where: short stacking energy: -180.995 Base-Backbone interact. energy: -0.041 local terms energy: -155.807181 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -633.899896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.899896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.066612 (E_RNA) where: Base-Base interactions energy: -468.178 where: short stacking energy: -177.946 Base-Backbone interact. energy: -0.574 local terms energy: -165.313860 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.358 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: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -626.708400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.708400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.771737 (E_RNA) where: Base-Base interactions energy: -463.089 where: short stacking energy: -176.160 Base-Backbone interact. energy: -0.006 local terms energy: -163.677260 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -628.876302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.876302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.112435 (E_RNA) where: Base-Base interactions energy: -480.116 where: short stacking energy: -183.301 Base-Backbone interact. energy: -0.001 local terms energy: -148.995942 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -48.418 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -607.182945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.612876 (E_RNA) where: Base-Base interactions energy: -458.721 where: short stacking energy: -178.135 Base-Backbone interact. energy: -0.002 local terms energy: -148.889894 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -593.771984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928552 (E_RNA) where: Base-Base interactions energy: -459.818 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.211 local terms energy: -134.943249 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -586.553427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.553427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895954 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.005 local terms energy: -142.038139 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.557 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -587.681053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066725 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.005 local terms energy: -142.306802 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -588.255143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414706 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.157 local terms energy: -152.132189 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.964 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -651.740061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.740061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.806801 (E_RNA) where: Base-Base interactions energy: -484.953 where: short stacking energy: -181.931 Base-Backbone interact. energy: -0.000 local terms energy: -166.853669 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -643.823730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.004074 (E_RNA) where: Base-Base interactions energy: -477.863 where: short stacking energy: -183.233 Base-Backbone interact. energy: -0.001 local terms energy: -166.140108 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.622 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -622.387197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.387197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.510903 (E_RNA) where: Base-Base interactions energy: -465.124 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.041 local terms energy: -157.345540 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.133 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -630.449395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.449395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.472867 (E_RNA) where: Base-Base interactions energy: -458.293 where: short stacking energy: -175.888 Base-Backbone interact. energy: -0.000 local terms energy: -172.179206 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -627.411334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.411334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.763086 (E_RNA) where: Base-Base interactions energy: -472.617 where: short stacking energy: -181.310 Base-Backbone interact. energy: -0.001 local terms energy: -155.145260 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -599.328806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713832 (E_RNA) where: Base-Base interactions energy: -458.633 where: short stacking energy: -181.687 Base-Backbone interact. energy: -0.002 local terms energy: -141.452140 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -592.683049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.421835 (E_RNA) where: Base-Base interactions energy: -452.560 where: short stacking energy: -172.624 Base-Backbone interact. energy: -0.001 local terms energy: -140.861006 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -43.763 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -586.701714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.701714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215905 (E_RNA) where: Base-Base interactions energy: -455.304 where: short stacking energy: -178.229 Base-Backbone interact. energy: -0.080 local terms energy: -132.966159 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -593.483855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.483855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250632 (E_RNA) where: Base-Base interactions energy: -454.002 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.011 local terms energy: -141.417333 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -596.594130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850181 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.002 local terms energy: -146.230936 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.268 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: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -646.087609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.087609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.431870 (E_RNA) where: Base-Base interactions energy: -477.962 where: short stacking energy: -184.971 Base-Backbone interact. energy: -0.576 local terms energy: -167.894367 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -643.181683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.181683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.244452 (E_RNA) where: Base-Base interactions energy: -479.149 where: short stacking energy: -182.134 Base-Backbone interact. energy: -0.000 local terms energy: -164.094720 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -629.794756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.794756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.045279 (E_RNA) where: Base-Base interactions energy: -475.510 where: short stacking energy: -185.029 Base-Backbone interact. energy: -0.045 local terms energy: -154.490579 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -612.277950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.277950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.346223 (E_RNA) where: Base-Base interactions energy: -465.076 where: short stacking energy: -177.394 Base-Backbone interact. energy: -0.001 local terms energy: -147.269193 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.950 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: 486 Temperature: 1.100000 Total energy: -616.891964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.891964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.040337 (E_RNA) where: Base-Base interactions energy: -463.810 where: short stacking energy: -176.776 Base-Backbone interact. energy: -0.000 local terms energy: -153.229779 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -48.916 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: 486 Temperature: 1.150000 Total energy: -600.384833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.384833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.837130 (E_RNA) where: Base-Base interactions energy: -456.121 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.005 local terms energy: -144.711187 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -602.084469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.084469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.205831 (E_RNA) where: Base-Base interactions energy: -454.193 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.002 local terms energy: -148.010900 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -592.824832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102968 (E_RNA) where: Base-Base interactions energy: -461.818 where: short stacking energy: -180.095 Base-Backbone interact. energy: -0.004 local terms energy: -132.762963 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -585.595925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.079185 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.001 local terms energy: -149.360054 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -589.455320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.455320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.708586 (E_RNA) where: Base-Base interactions energy: -451.843 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.004 local terms energy: -137.861774 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -46.771 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: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -649.623803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.623803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.031385 (E_RNA) where: Base-Base interactions energy: -480.220 where: short stacking energy: -184.110 Base-Backbone interact. energy: -0.000 local terms energy: -169.810854 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -630.654048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.654048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.769960 (E_RNA) where: Base-Base interactions energy: -471.578 where: short stacking energy: -178.777 Base-Backbone interact. energy: -0.041 local terms energy: -159.150645 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -633.279406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.279406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.594232 (E_RNA) where: Base-Base interactions energy: -475.528 where: short stacking energy: -181.372 Base-Backbone interact. energy: -0.239 local terms energy: -157.827712 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.417 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: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -629.485156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.485156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.716623 (E_RNA) where: Base-Base interactions energy: -470.324 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.587 local terms energy: -158.805279 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.523 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: 487 Temperature: 1.100000 Total energy: -612.253531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.253531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.584783 (E_RNA) where: Base-Base interactions energy: -462.855 where: short stacking energy: -176.638 Base-Backbone interact. energy: -0.001 local terms energy: -149.728789 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -50.048 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -606.844008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.844008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.869066 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.001 local terms energy: -160.055120 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.198 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -600.701424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.033763 (E_RNA) where: Base-Base interactions energy: -448.575 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.002 local terms energy: -152.456830 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -592.819759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173805 (E_RNA) where: Base-Base interactions energy: -454.562 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.010 local terms energy: -138.602138 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -46.864 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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -591.271851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680919 (E_RNA) where: Base-Base interactions energy: -451.846 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.002 local terms energy: -139.833034 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -570.462062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.602174 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.212 local terms energy: -135.294878 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -645.610897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.610897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.738658 (E_RNA) where: Base-Base interactions energy: -477.475 where: short stacking energy: -184.661 Base-Backbone interact. energy: -0.000 local terms energy: -168.263701 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -47.563 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -637.002018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.002018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.116698 (E_RNA) where: Base-Base interactions energy: -481.805 where: short stacking energy: -184.751 Base-Backbone interact. energy: -0.000 local terms energy: -155.310771 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.561 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: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -637.270637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.270637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.396115 (E_RNA) where: Base-Base interactions energy: -467.988 where: short stacking energy: -176.332 Base-Backbone interact. energy: -0.000 local terms energy: -169.407918 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.054 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -629.267383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.267383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.475701 (E_RNA) where: Base-Base interactions energy: -463.920 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.239 local terms energy: -165.316649 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.174 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: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -613.980572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.980572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.222105 (E_RNA) where: Base-Base interactions energy: -462.503 where: short stacking energy: -176.498 Base-Backbone interact. energy: -0.479 local terms energy: -151.240498 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -598.853297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.853297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379993 (E_RNA) where: Base-Base interactions energy: -459.959 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.213 local terms energy: -139.207512 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -47.931 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: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -596.003542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342346 (E_RNA) where: Base-Base interactions energy: -450.098 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.159 local terms energy: -146.085014 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -589.895456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.174243 (E_RNA) where: Base-Base interactions energy: -441.522 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.007 local terms energy: -148.645729 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -591.067812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.067812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.768479 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.158 local terms energy: -148.646448 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -46.022 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: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -567.613645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896781 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.125 local terms energy: -139.074910 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -646.670669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.670669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.740673 (E_RNA) where: Base-Base interactions energy: -478.976 where: short stacking energy: -178.001 Base-Backbone interact. energy: -0.156 local terms energy: -167.608563 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -646.393127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.393127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.477520 (E_RNA) where: Base-Base interactions energy: -485.859 where: short stacking energy: -181.789 Base-Backbone interact. energy: -0.368 local terms energy: -160.250620 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -632.859563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.859563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.155604 (E_RNA) where: Base-Base interactions energy: -469.667 where: short stacking energy: -178.202 Base-Backbone interact. energy: -0.004 local terms energy: -163.484833 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -51.026 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: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -621.854705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.854705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.951472 (E_RNA) where: Base-Base interactions energy: -462.347 where: short stacking energy: -177.024 Base-Backbone interact. energy: -0.157 local terms energy: -159.447026 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -626.681088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.681088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.018033 (E_RNA) where: Base-Base interactions energy: -467.028 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.434 local terms energy: -159.790101 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -606.811319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178352 (E_RNA) where: Base-Base interactions energy: -453.634 where: short stacking energy: -175.841 Base-Backbone interact. energy: 0.234 local terms energy: -153.777863 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -592.537985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957889 (E_RNA) where: Base-Base interactions energy: -453.448 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.314 local terms energy: -139.196078 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -598.167077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283855 (E_RNA) where: Base-Base interactions energy: -450.523 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.630 local terms energy: -147.131026 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.802 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -589.414973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519104 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.623 local terms energy: -152.150383 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.274 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: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -584.349683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.193072 (E_RNA) where: Base-Base interactions energy: -447.236 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.123 local terms energy: -137.834475 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -651.979426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.979426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.076693 (E_RNA) where: Base-Base interactions energy: -479.505 where: short stacking energy: -180.469 Base-Backbone interact. energy: -0.000 local terms energy: -172.571818 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -642.796983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.796983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.005568 (E_RNA) where: Base-Base interactions energy: -480.972 where: short stacking energy: -181.481 Base-Backbone interact. energy: -0.123 local terms energy: -161.910998 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -633.396401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.396401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.562677 (E_RNA) where: Base-Base interactions energy: -477.811 where: short stacking energy: -182.278 Base-Backbone interact. energy: -0.001 local terms energy: -155.751480 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.904 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -625.659195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.659195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.975038 (E_RNA) where: Base-Base interactions energy: -473.739 where: short stacking energy: -182.155 Base-Backbone interact. energy: -0.320 local terms energy: -151.915217 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -613.309385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.309385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483868 (E_RNA) where: Base-Base interactions energy: -451.769 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.093 local terms energy: -162.368765 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -605.347806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.347806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735335 (E_RNA) where: Base-Base interactions energy: -448.519 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.007 local terms energy: -157.209462 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -588.834116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309258 (E_RNA) where: Base-Base interactions energy: -448.121 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.003 local terms energy: -141.185076 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -577.915447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229383 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.215 local terms energy: -140.837010 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -48.493 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -586.658957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970504 (E_RNA) where: Base-Base interactions energy: -446.694 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.262 local terms energy: -140.014732 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -570.499502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975343 (E_RNA) where: Base-Base interactions energy: -444.591 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.042 local terms energy: -126.342686 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -647.116210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.116210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.367050 (E_RNA) where: Base-Base interactions energy: -476.391 where: short stacking energy: -180.464 Base-Backbone interact. energy: -0.000 local terms energy: -170.975291 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -50.022 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: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -642.986039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.986039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.146923 (E_RNA) where: Base-Base interactions energy: -478.670 where: short stacking energy: -184.721 Base-Backbone interact. energy: -0.498 local terms energy: -163.979399 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -639.041849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.041849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.137915 (E_RNA) where: Base-Base interactions energy: -478.746 where: short stacking energy: -187.795 Base-Backbone interact. energy: -0.853 local terms energy: -159.538639 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -618.123895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.123895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.427601 (E_RNA) where: Base-Base interactions energy: -462.757 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.015 local terms energy: -155.655270 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -622.350060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.350060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.614873 (E_RNA) where: Base-Base interactions energy: -464.186 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.001 local terms energy: -158.428382 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -599.729660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213997 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.060 local terms energy: -156.323035 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -51.443 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: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -606.809965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.809965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.074551 (E_RNA) where: Base-Base interactions energy: -457.425 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.591 local terms energy: -149.058564 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -605.217814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.217814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872512 (E_RNA) where: Base-Base interactions energy: -456.420 where: short stacking energy: -176.890 Base-Backbone interact. energy: -0.257 local terms energy: -149.195827 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -577.835826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.835826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.363370 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.124 local terms energy: -137.330489 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -575.261662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.529453 (E_RNA) where: Base-Base interactions energy: -445.862 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.001 local terms energy: -129.666089 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -46.629 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: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -650.395063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.395063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.566429 (E_RNA) where: Base-Base interactions energy: -477.033 where: short stacking energy: -182.862 Base-Backbone interact. energy: -0.001 local terms energy: -173.533343 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -640.712210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.712210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.959894 (E_RNA) where: Base-Base interactions energy: -470.447 where: short stacking energy: -182.613 Base-Backbone interact. energy: 0.442 local terms energy: -170.954458 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -635.335858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.335858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.436564 (E_RNA) where: Base-Base interactions energy: -463.084 where: short stacking energy: -179.752 Base-Backbone interact. energy: -0.001 local terms energy: -172.351597 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -620.354241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.354241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.607106 (E_RNA) where: Base-Base interactions energy: -471.314 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.164 local terms energy: -149.128757 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.779 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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -615.015444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.015444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.309294 (E_RNA) where: Base-Base interactions energy: -477.648 where: short stacking energy: -182.645 Base-Backbone interact. energy: -0.001 local terms energy: -137.660658 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.288 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -610.105997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.105997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635691 (E_RNA) where: Base-Base interactions energy: -453.996 where: short stacking energy: -171.809 Base-Backbone interact. energy: 0.303 local terms energy: -156.942778 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -596.761020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.840491 (E_RNA) where: Base-Base interactions energy: -454.923 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.290 local terms energy: -141.627649 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -589.967304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599837 (E_RNA) where: Base-Base interactions energy: -451.428 where: short stacking energy: -176.298 Base-Backbone interact. energy: -0.006 local terms energy: -140.600117 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -585.203273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.203273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730374 (E_RNA) where: Base-Base interactions energy: -446.080 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.296 local terms energy: -139.354913 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -46.300 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -575.888903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137438 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.024 local terms energy: -130.962823 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -645.730998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.730998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.895391 (E_RNA) where: Base-Base interactions energy: -479.633 where: short stacking energy: -181.232 Base-Backbone interact. energy: -0.041 local terms energy: -166.221008 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -640.949139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.949139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.043651 (E_RNA) where: Base-Base interactions energy: -475.152 where: short stacking energy: -176.670 Base-Backbone interact. energy: -0.162 local terms energy: -165.729164 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.912 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -634.749814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.749814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.831080 (E_RNA) where: Base-Base interactions energy: -471.925 where: short stacking energy: -180.340 Base-Backbone interact. energy: -0.425 local terms energy: -162.481096 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -616.691837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.691837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.124374 (E_RNA) where: Base-Base interactions energy: -459.124 where: short stacking energy: -176.122 Base-Backbone interact. energy: -0.347 local terms energy: -157.653258 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -634.126183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.126183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.277258 (E_RNA) where: Base-Base interactions energy: -477.134 where: short stacking energy: -181.355 Base-Backbone interact. energy: -0.001 local terms energy: -157.142787 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -50.362 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: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -600.617946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.809278 (E_RNA) where: Base-Base interactions energy: -455.909 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.001 local terms energy: -144.899308 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.984 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: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -613.683213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.683213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.956056 (E_RNA) where: Base-Base interactions energy: -469.991 where: short stacking energy: -176.143 Base-Backbone interact. energy: -0.002 local terms energy: -143.963282 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.874 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: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -586.756988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090020 (E_RNA) where: Base-Base interactions energy: -448.434 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.076 local terms energy: -138.952097 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.333 (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: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -590.035236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519953 (E_RNA) where: Base-Base interactions energy: -449.453 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.005 local terms energy: -143.396018 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -578.055447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.114202 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.002 local terms energy: -139.198709 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -45.087 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -646.026886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.026886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.154138 (E_RNA) where: Base-Base interactions energy: -486.384 where: short stacking energy: -183.147 Base-Backbone interact. energy: -0.394 local terms energy: -159.375312 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -640.932427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.932427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.134682 (E_RNA) where: Base-Base interactions energy: -472.666 where: short stacking energy: -183.339 Base-Backbone interact. energy: -0.001 local terms energy: -168.467810 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -642.843190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.843190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.117489 (E_RNA) where: Base-Base interactions energy: -480.962 where: short stacking energy: -182.574 Base-Backbone interact. energy: -0.279 local terms energy: -161.876339 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -626.848428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.848428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.092035 (E_RNA) where: Base-Base interactions energy: -466.658 where: short stacking energy: -180.293 Base-Backbone interact. energy: -0.033 local terms energy: -160.401486 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.950 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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -625.326648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.326648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.497834 (E_RNA) where: Base-Base interactions energy: -466.431 where: short stacking energy: -175.961 Base-Backbone interact. energy: -0.041 local terms energy: -159.025518 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -608.062362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.141895 (E_RNA) where: Base-Base interactions energy: -453.748 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.003 local terms energy: -154.390424 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -600.859416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253298 (E_RNA) where: Base-Base interactions energy: -452.749 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.001 local terms energy: -148.503700 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.091 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: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -588.727780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.138760 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.012 local terms energy: -149.149266 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -588.745873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.745873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975556 (E_RNA) where: Base-Base interactions energy: -457.694 where: short stacking energy: -178.912 Base-Backbone interact. energy: -0.002 local terms energy: -131.937053 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -576.570065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.346369 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.001 local terms energy: -133.903174 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -641.727485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.727485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.053143 (E_RNA) where: Base-Base interactions energy: -477.769 where: short stacking energy: -183.485 Base-Backbone interact. energy: -0.285 local terms energy: -163.998893 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -644.956832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.956832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.340088 (E_RNA) where: Base-Base interactions energy: -475.450 where: short stacking energy: -183.459 Base-Backbone interact. energy: -0.000 local terms energy: -169.889424 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.946 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: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -637.491636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.491636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.707872 (E_RNA) where: Base-Base interactions energy: -474.300 where: short stacking energy: -185.631 Base-Backbone interact. energy: -0.003 local terms energy: -163.405421 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.674 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: 495 Temperature: 1.050000 Total energy: -621.749013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.749013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.859355 (E_RNA) where: Base-Base interactions energy: -466.660 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.698 local terms energy: -154.501830 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.108 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: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -622.166423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.166423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.426928 (E_RNA) where: Base-Base interactions energy: -455.933 where: short stacking energy: -178.031 Base-Backbone interact. energy: -0.702 local terms energy: -165.792137 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -600.918354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225990 (E_RNA) where: Base-Base interactions energy: -454.163 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.117 local terms energy: -146.946622 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -608.021468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.021468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.696454 (E_RNA) where: Base-Base interactions energy: -451.260 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.289 local terms energy: -157.147218 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -599.398229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.398229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775124 (E_RNA) where: Base-Base interactions energy: -449.371 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.199 local terms energy: -151.185929 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -585.448178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.448178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866571 (E_RNA) where: Base-Base interactions energy: -449.314 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.576 local terms energy: -135.976873 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -48.849 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: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -574.068710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.068710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122594 (E_RNA) where: Base-Base interactions energy: -440.900 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.009 local terms energy: -133.213655 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -643.304245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.304245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.570522 (E_RNA) where: Base-Base interactions energy: -488.948 where: short stacking energy: -188.876 Base-Backbone interact. energy: -0.281 local terms energy: -154.341497 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.270 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: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -639.821999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.821999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.091671 (E_RNA) where: Base-Base interactions energy: -470.307 where: short stacking energy: -182.662 Base-Backbone interact. energy: -0.629 local terms energy: -169.156135 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -632.122638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.122638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.227498 (E_RNA) where: Base-Base interactions energy: -468.871 where: short stacking energy: -180.894 Base-Backbone interact. energy: -0.022 local terms energy: -163.334477 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -627.601443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.601443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.892139 (E_RNA) where: Base-Base interactions energy: -467.025 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.001 local terms energy: -160.866492 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -609.129032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.214319 (E_RNA) where: Base-Base interactions energy: -459.513 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.002 local terms energy: -149.698648 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -630.338940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.338940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.563930 (E_RNA) where: Base-Base interactions energy: -467.743 where: short stacking energy: -177.254 Base-Backbone interact. energy: -0.239 local terms energy: -162.581724 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -595.954139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522755 (E_RNA) where: Base-Base interactions energy: -460.409 where: short stacking energy: -176.728 Base-Backbone interact. energy: -0.002 local terms energy: -137.074246 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -599.192979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.312943 (E_RNA) where: Base-Base interactions energy: -450.161 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.061 local terms energy: -149.090688 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -590.709483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058826 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.589 local terms energy: -149.618434 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -48.411 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -575.685883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075367 (E_RNA) where: Base-Base interactions energy: -452.400 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.043 local terms energy: -123.632092 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -47.445 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: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -643.533290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.533290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.673743 (E_RNA) where: Base-Base interactions energy: -482.604 where: short stacking energy: -181.865 Base-Backbone interact. energy: -0.041 local terms energy: -161.028480 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -631.929105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.929105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.123904 (E_RNA) where: Base-Base interactions energy: -470.959 where: short stacking energy: -178.158 Base-Backbone interact. energy: -0.001 local terms energy: -161.163820 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -636.927936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.927936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.161640 (E_RNA) where: Base-Base interactions energy: -468.874 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.001 local terms energy: -168.286347 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -621.700196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.700196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.138109 (E_RNA) where: Base-Base interactions energy: -464.780 where: short stacking energy: -177.657 Base-Backbone interact. energy: -0.322 local terms energy: -157.036525 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -616.993844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.993844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.193475 (E_RNA) where: Base-Base interactions energy: -462.687 where: short stacking energy: -177.903 Base-Backbone interact. energy: -0.004 local terms energy: -154.502457 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.432 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: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -607.288579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.288579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.431969 (E_RNA) where: Base-Base interactions energy: -467.787 where: short stacking energy: -179.306 Base-Backbone interact. energy: -0.241 local terms energy: -139.403858 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -619.353427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.353427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.561895 (E_RNA) where: Base-Base interactions energy: -460.079 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.574 local terms energy: -158.908692 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -592.950394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058375 (E_RNA) where: Base-Base interactions energy: -455.679 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.043 local terms energy: -137.336149 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -581.312051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997907 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.043 local terms energy: -151.064891 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -575.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702606 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.005 local terms energy: -129.211143 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -47.264 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: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -644.639305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.639305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.807515 (E_RNA) where: Base-Base interactions energy: -480.431 where: short stacking energy: -183.645 Base-Backbone interact. energy: -0.159 local terms energy: -164.217579 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.281 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: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -638.061771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.061771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.288597 (E_RNA) where: Base-Base interactions energy: -479.197 where: short stacking energy: -182.731 Base-Backbone interact. energy: -0.002 local terms energy: -159.089685 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -635.135775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.135775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.227231 (E_RNA) where: Base-Base interactions energy: -478.517 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.293 local terms energy: -156.417243 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -618.933847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.933847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.210678 (E_RNA) where: Base-Base interactions energy: -454.070 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.576 local terms energy: -164.565506 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -626.971774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.971774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.201579 (E_RNA) where: Base-Base interactions energy: -472.708 where: short stacking energy: -182.287 Base-Backbone interact. energy: -0.011 local terms energy: -155.987302 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -615.077233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.077233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.305568 (E_RNA) where: Base-Base interactions energy: -465.283 where: short stacking energy: -176.047 Base-Backbone interact. energy: -0.239 local terms energy: -149.783055 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -590.617768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.617768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817253 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.045 local terms energy: -150.666646 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -606.311166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.311166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.713615 (E_RNA) where: Base-Base interactions energy: -449.405 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.001 local terms energy: -157.307950 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -589.972973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.972973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018378 (E_RNA) where: Base-Base interactions energy: -446.733 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -143.283931 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -49.967 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: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -582.489339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781334 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.001 local terms energy: -133.157125 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -46.765 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: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -654.830188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.830188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.987649 (E_RNA) where: Base-Base interactions energy: -489.089 where: short stacking energy: -187.016 Base-Backbone interact. energy: -0.000 local terms energy: -165.898677 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -642.064286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.064286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.192431 (E_RNA) where: Base-Base interactions energy: -473.742 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.000 local terms energy: -168.450551 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.436 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: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -632.894594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.894594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.032038 (E_RNA) where: Base-Base interactions energy: -469.057 where: short stacking energy: -179.856 Base-Backbone interact. energy: -0.001 local terms energy: -163.974416 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.465 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: 499 Temperature: 1.050000 Total energy: -627.094236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.094236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.548557 (E_RNA) where: Base-Base interactions energy: -473.282 where: short stacking energy: -180.109 Base-Backbone interact. energy: -0.743 local terms energy: -153.629217 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -613.746679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.746679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.687527 (E_RNA) where: Base-Base interactions energy: -466.083 where: short stacking energy: -180.378 Base-Backbone interact. energy: -0.620 local terms energy: -147.984329 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -618.525173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.525173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.553747 (E_RNA) where: Base-Base interactions energy: -470.915 where: short stacking energy: -178.820 Base-Backbone interact. energy: -0.000 local terms energy: -147.638610 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.456 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: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -613.203017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.696282 (E_RNA) where: Base-Base interactions energy: -460.622 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.157 local terms energy: -152.917561 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -50.385 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: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -603.062880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.062880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.779621 (E_RNA) where: Base-Base interactions energy: -456.654 where: short stacking energy: -177.954 Base-Backbone interact. energy: -0.042 local terms energy: -147.083676 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -585.298903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648684 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.042 local terms energy: -141.127249 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -47.608 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: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -574.579398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.579398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819995 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -166.749 Base-Backbone interact. energy: 0.629 local terms energy: -138.069753 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -44.366 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: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -643.803422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.803422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.943440 (E_RNA) where: Base-Base interactions energy: -475.012 where: short stacking energy: -180.970 Base-Backbone interact. energy: -0.003 local terms energy: -168.928387 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -645.807109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.807109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.134430 (E_RNA) where: Base-Base interactions energy: -486.901 where: short stacking energy: -184.888 Base-Backbone interact. energy: -0.000 local terms energy: -159.232735 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -635.249135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.249135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.487847 (E_RNA) where: Base-Base interactions energy: -469.668 where: short stacking energy: -180.600 Base-Backbone interact. energy: -0.000 local terms energy: -165.819995 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -625.037174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.037174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.316470 (E_RNA) where: Base-Base interactions energy: -467.750 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.000 local terms energy: -157.566098 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -617.576773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.576773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.275692 (E_RNA) where: Base-Base interactions energy: -460.652 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.000 local terms energy: -157.623761 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.823 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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -612.892075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.892075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.009899 (E_RNA) where: Base-Base interactions energy: -462.052 where: short stacking energy: -177.087 Base-Backbone interact. energy: -0.001 local terms energy: -151.635338 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.118 (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: 500 Temperature: 1.200000 Total energy: -603.689185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.689185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199379 (E_RNA) where: Base-Base interactions energy: -458.862 where: short stacking energy: -178.469 Base-Backbone interact. energy: -0.001 local terms energy: -145.335659 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -50.260 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: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -604.799518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.083473 (E_RNA) where: Base-Base interactions energy: -461.358 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.164 local terms energy: -143.562081 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -580.580967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.580967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238704 (E_RNA) where: Base-Base interactions energy: -450.087 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.006 local terms energy: -131.145978 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -577.754526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604043 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.576 local terms energy: -133.189036 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -641.663002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.663002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.677314 (E_RNA) where: Base-Base interactions energy: -481.249 where: short stacking energy: -181.930 Base-Backbone interact. energy: -0.000 local terms energy: -160.427692 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -640.053350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.053350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.264513 (E_RNA) where: Base-Base interactions energy: -475.722 where: short stacking energy: -182.726 Base-Backbone interact. energy: -0.001 local terms energy: -164.541873 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.928 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: 501 Temperature: 1.000000 Total energy: -628.416277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.416277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.464271 (E_RNA) where: Base-Base interactions energy: -475.757 where: short stacking energy: -181.857 Base-Backbone interact. energy: 1.198 local terms energy: -153.905128 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.770 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -622.469664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.469664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.761645 (E_RNA) where: Base-Base interactions energy: -461.732 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.042 local terms energy: -160.988194 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -615.891548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.891548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.140163 (E_RNA) where: Base-Base interactions energy: -463.394 where: short stacking energy: -174.513 Base-Backbone interact. energy: -0.238 local terms energy: -152.508165 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -614.062584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.062584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.667278 (E_RNA) where: Base-Base interactions energy: -455.125 where: short stacking energy: -176.049 Base-Backbone interact. energy: -0.587 local terms energy: -158.955377 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -604.899000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.899000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539697 (E_RNA) where: Base-Base interactions energy: -455.119 where: short stacking energy: -176.521 Base-Backbone interact. energy: -0.216 local terms energy: -151.296906 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -611.110853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293324 (E_RNA) where: Base-Base interactions energy: -462.138 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.412 local terms energy: -148.742700 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -591.236390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855818 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.239 local terms energy: -145.839995 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -586.513927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726193 (E_RNA) where: Base-Base interactions energy: -445.735 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.281 local terms energy: -140.710239 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -47.789 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13485142 moves confirmed later: 13675657 all moves confirmed: 27160799 percent of confirmed moves: 3.395100 current total energy: -602.317378 recalc. total energy: -602.317378 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13128605 moves confirmed later: 13311480 all moves confirmed: 26440085 percent of confirmed moves: 3.305011 current total energy: -616.110167 recalc. total energy: -616.110167 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13234175 moves confirmed later: 13421866 all moves confirmed: 26656041 percent of confirmed moves: 3.332005 current total energy: -607.642146 recalc. total energy: -607.642146 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13725218 moves confirmed later: 13924810 all moves confirmed: 27650028 percent of confirmed moves: 3.456253 current total energy: -564.115597 recalc. total energy: -564.115597 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13192844 moves confirmed later: 13379838 all moves confirmed: 26572682 percent of confirmed moves: 3.321585 current total energy: -582.076083 recalc. total energy: -582.076083 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13053827 moves confirmed later: 13243124 all moves confirmed: 26296951 percent of confirmed moves: 3.287119 current total energy: -560.983211 recalc. total energy: -560.983211 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13119314 moves confirmed later: 13302718 all moves confirmed: 26422032 percent of confirmed moves: 3.302754 current total energy: -556.944192 recalc. total energy: -556.944192 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13151417 moves confirmed later: 13337433 all moves confirmed: 26488850 percent of confirmed moves: 3.311106 current total energy: -569.510702 recalc. total energy: -569.510702 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13298590 moves confirmed later: 13487284 all moves confirmed: 26785874 percent of confirmed moves: 3.348234 current total energy: -565.604013 recalc. total energy: -565.604013 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14364494 moves confirmed later: 14578255 all moves confirmed: 28942749 percent of confirmed moves: 3.617844 current total energy: -530.813943 recalc. total energy: -530.813943 out arg RESULTS//1/ID_230-b060d4b8_01 Time of doing 8000000 iterations: 6378.827 seconds