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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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_460-2dcf845b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_460-2dcf845b/inputs/seq.fa: 2 curr_seq: _CCCCUGCCCCCCUUCCUCUCC_ curr_seq: _GGAGAGGAAGGGGGGCAGGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCCUGCCCCCCUUCCUCUCC chainId: B, chainSeq: GGAGAGGAAGGGGGGCAGGGG 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: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.424674 (E_RNA) where: Base-Base interactions energy: -7.034 where: short stacking energy: -7.034 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: 758.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -359.300084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.300084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.966917 (E_RNA) where: Base-Base interactions energy: -254.174 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.244 local terms energy: -115.549002 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 10.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -377.245071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.245071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.537475 (E_RNA) where: Base-Base interactions energy: -287.010 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.306 local terms energy: -108.874265 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 17.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -431.663835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.663835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.302049 (E_RNA) where: Base-Base interactions energy: -314.809 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.107 local terms energy: -130.385834 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 13.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -387.232791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.232791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.688533 (E_RNA) where: Base-Base interactions energy: -278.092 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.336 local terms energy: -121.260986 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 12.456 (S_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: -399.815930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.815930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.028951 (E_RNA) where: Base-Base interactions energy: -297.589 where: short stacking energy: -103.220 Base-Backbone interact. energy: -0.061 local terms energy: -108.699843 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.795711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.795711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.618244 (E_RNA) where: Base-Base interactions energy: -239.263 where: short stacking energy: -75.920 Base-Backbone interact. energy: -0.245 local terms energy: -98.187765 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -332.859524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.859524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.557396 (E_RNA) where: Base-Base interactions energy: -244.760 where: short stacking energy: -98.498 Base-Backbone interact. energy: 1.256 local terms energy: -107.081348 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 17.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -341.012707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.012707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.828367 (E_RNA) where: Base-Base interactions energy: -258.217 where: short stacking energy: -89.066 Base-Backbone interact. energy: 0.432 local terms energy: -101.084725 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 17.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -264.237743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.237743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.757452 (E_RNA) where: Base-Base interactions energy: -197.772 where: short stacking energy: -69.980 Base-Backbone interact. energy: -0.218 local terms energy: -90.290770 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 22.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -369.797035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.797035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.009739 (E_RNA) where: Base-Base interactions energy: -276.693 where: short stacking energy: -101.921 Base-Backbone interact. energy: -0.078 local terms energy: -117.193012 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 18.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.954 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -409.058169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.058169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.945444 (E_RNA) where: Base-Base interactions energy: -309.585 where: short stacking energy: -96.942 Base-Backbone interact. energy: -0.315 local terms energy: -108.737840 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -456.537646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.537646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.118309 (E_RNA) where: Base-Base interactions energy: -342.333 where: short stacking energy: -115.847 Base-Backbone interact. energy: -0.030 local terms energy: -125.809820 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 11.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -394.405911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.405911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.177214 (E_RNA) where: Base-Base interactions energy: -305.193 where: short stacking energy: -98.555 Base-Backbone interact. energy: -1.148 local terms energy: -98.949632 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -474.793853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.793853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.708339 (E_RNA) where: Base-Base interactions energy: -364.729 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.533 local terms energy: -114.446591 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -417.402065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.402065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.426493 (E_RNA) where: Base-Base interactions energy: -324.030 where: short stacking energy: -111.783 Base-Backbone interact. energy: -0.220 local terms energy: -101.247097 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 8.024 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -363.086161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.086161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.314757 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.275 local terms energy: -114.866047 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 15.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -327.385082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.385082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.846357 (E_RNA) where: Base-Base interactions energy: -252.956 where: short stacking energy: -85.491 Base-Backbone interact. energy: -0.548 local terms energy: -89.341996 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 15.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -363.272770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.272770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.615200 (E_RNA) where: Base-Base interactions energy: -278.844 where: short stacking energy: -94.407 Base-Backbone interact. energy: -1.415 local terms energy: -96.356305 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 13.342 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -357.176442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.176442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.794900 (E_RNA) where: Base-Base interactions energy: -273.310 where: short stacking energy: -89.706 Base-Backbone interact. energy: 0.176 local terms energy: -97.087690 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -401.816034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.816034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.410348 (E_RNA) where: Base-Base interactions energy: -314.034 where: short stacking energy: -125.991 Base-Backbone interact. energy: -1.127 local terms energy: -104.860502 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 17.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -474.783939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.783939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.694620 (E_RNA) where: Base-Base interactions energy: -355.921 where: short stacking energy: -128.204 Base-Backbone interact. energy: -0.043 local terms energy: -133.185141 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 13.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -411.213417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.213417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.627381 (E_RNA) where: Base-Base interactions energy: -321.421 where: short stacking energy: -96.853 Base-Backbone interact. energy: -0.229 local terms energy: -98.976745 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -515.660121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.660121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116245 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.027 local terms energy: -138.742192 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -406.204804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.204804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.259660 (E_RNA) where: Base-Base interactions energy: -330.578 where: short stacking energy: -108.549 Base-Backbone interact. energy: -0.240 local terms energy: -93.441235 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 18.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -437.098792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.098792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.136993 (E_RNA) where: Base-Base interactions energy: -339.547 where: short stacking energy: -112.658 Base-Backbone interact. energy: 1.397 local terms energy: -107.987174 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 9.038 (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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -391.365491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.365491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.416138 (E_RNA) where: Base-Base interactions energy: -292.009 where: short stacking energy: -104.292 Base-Backbone interact. energy: -0.357 local terms energy: -113.641960 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 13.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -400.135094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.135094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.196213 (E_RNA) where: Base-Base interactions energy: -303.674 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.840 local terms energy: -105.682281 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 10.061 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -335.304821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.304821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.573011 (E_RNA) where: Base-Base interactions energy: -244.242 where: short stacking energy: -78.634 Base-Backbone interact. energy: -0.804 local terms energy: -105.206817 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 14.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -404.047130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.047130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.983038 (E_RNA) where: Base-Base interactions energy: -313.934 where: short stacking energy: -121.680 Base-Backbone interact. energy: -1.233 local terms energy: -103.816000 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 14.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -374.781630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.210584 (E_RNA) where: Base-Base interactions energy: -291.889 where: short stacking energy: -117.300 Base-Backbone interact. energy: -1.660 local terms energy: -105.661516 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 24.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -491.785617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.785617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.885413 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.059 local terms energy: -136.864414 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 15.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -512.421729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.421729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.046412 (E_RNA) where: Base-Base interactions energy: -390.457 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.427 local terms energy: -127.162197 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -401.007627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.007627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.483695 (E_RNA) where: Base-Base interactions energy: -294.886 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.241 local terms energy: -115.095673 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -473.749444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.749444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.488720 (E_RNA) where: Base-Base interactions energy: -357.010 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.501 local terms energy: -129.582081 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 12.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -453.996424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.996424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.957882 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.082 local terms energy: -114.492538 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -422.972837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.972837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.807499 (E_RNA) where: Base-Base interactions energy: -321.236 where: short stacking energy: -99.560 Base-Backbone interact. energy: -0.251 local terms energy: -106.321241 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -420.671866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.671866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.728837 (E_RNA) where: Base-Base interactions energy: -302.264 where: short stacking energy: -118.220 Base-Backbone interact. energy: -0.133 local terms energy: -128.331632 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 10.057 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -427.825602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.825602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.462590 (E_RNA) where: Base-Base interactions energy: -325.789 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.895 local terms energy: -114.778800 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 13.637 (S_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: -304.252949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.252949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.317674 (E_RNA) where: Base-Base interactions energy: -227.877 where: short stacking energy: -76.844 Base-Backbone interact. energy: -0.767 local terms energy: -92.673511 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 17.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -410.395615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.395615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.309189 (E_RNA) where: Base-Base interactions energy: -322.889 where: short stacking energy: -120.227 Base-Backbone interact. energy: 5.956 local terms energy: -108.426919 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 13.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -528.239070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.582692 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.003 local terms energy: -139.041341 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -480.990832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.990832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.734139 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.649 local terms energy: -129.131581 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 15.743 (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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -494.540756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.540756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.701384 (E_RNA) where: Base-Base interactions energy: -369.060 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.987 local terms energy: -133.654653 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -31.796 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -416.380739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.380739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.919189 (E_RNA) where: Base-Base interactions energy: -317.347 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.537 local terms energy: -106.948234 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -520.429645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.429645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.864202 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.202 local terms energy: -129.221768 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -422.917966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.917966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.137923 (E_RNA) where: Base-Base interactions energy: -312.214 where: short stacking energy: -125.984 Base-Backbone interact. energy: 1.857 local terms energy: -121.780890 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -436.273866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.273866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.401858 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -132.830 Base-Backbone interact. energy: -1.124 local terms energy: -118.396821 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 18.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -400.094206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.094206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.946854 (E_RNA) where: Base-Base interactions energy: -297.370 where: short stacking energy: -101.201 Base-Backbone interact. energy: -0.002 local terms energy: -113.573962 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 10.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -457.925473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.925473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.311964 (E_RNA) where: Base-Base interactions energy: -354.665 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.544 local terms energy: -118.112760 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 13.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -314.214538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.214538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.287560 (E_RNA) where: Base-Base interactions energy: -255.558 where: short stacking energy: -98.248 Base-Backbone interact. energy: -0.453 local terms energy: -77.276195 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 19.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -541.805765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.805765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.568525 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -143.040 Base-Backbone interact. energy: -0.240 local terms energy: -140.432030 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -506.541174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.541174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803675 (E_RNA) where: Base-Base interactions energy: -374.667 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.272 local terms energy: -137.864094 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -468.856286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.856286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107625 (E_RNA) where: Base-Base interactions energy: -354.396 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.119 local terms energy: -129.592993 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 15.251 (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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -534.308459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.308459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.006594 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -143.258 Base-Backbone interact. energy: 1.329 local terms energy: -144.755979 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -399.465685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.465685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.282730 (E_RNA) where: Base-Base interactions energy: -301.121 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.668 local terms energy: -104.493253 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 6.817 (S_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: -438.990152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.990152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.800833 (E_RNA) where: Base-Base interactions energy: -340.745 where: short stacking energy: -130.367 Base-Backbone interact. energy: 0.542 local terms energy: -109.597143 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 10.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -433.462005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.462005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.555659 (E_RNA) where: Base-Base interactions energy: -352.249 where: short stacking energy: -130.373 Base-Backbone interact. energy: -1.394 local terms energy: -95.912672 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -28.478 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -483.265060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.265060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.782381 (E_RNA) where: Base-Base interactions energy: -357.884 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.254 local terms energy: -130.643763 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -414.378365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.378365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.793954 (E_RNA) where: Base-Base interactions energy: -304.178 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.426 local terms energy: -119.797968 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.450408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.450408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.218224 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.518 local terms energy: -112.388202 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -539.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361376 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.066 local terms energy: -142.404938 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -33.304 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -490.304191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.304191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195784 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.084 local terms energy: -127.781616 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 7.892 (S_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: 8 Temperature: 1.000000 Total energy: -559.369765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.369765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877230 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.022 local terms energy: -145.619347 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -460.793375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.793375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.685249 (E_RNA) where: Base-Base interactions energy: -348.465 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.049 local terms energy: -126.170858 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 13.892 (S_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: -455.394228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.394228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.990835 (E_RNA) where: Base-Base interactions energy: -345.219 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.013 local terms energy: -121.758341 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 11.597 (S_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: -404.812448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.812448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.009087 (E_RNA) where: Base-Base interactions energy: -294.872 where: short stacking energy: -111.155 Base-Backbone interact. energy: -0.155 local terms energy: -118.982179 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 9.197 (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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -495.067065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.179039 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -143.040 Base-Backbone interact. energy: 0.393 local terms energy: -130.141817 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -433.877698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.877698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.952278 (E_RNA) where: Base-Base interactions energy: -325.705 where: short stacking energy: -112.426 Base-Backbone interact. energy: -0.119 local terms energy: -117.128335 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.675001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.675001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.940346 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.660 local terms energy: -113.184168 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 11.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -436.836877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.836877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726808 (E_RNA) where: Base-Base interactions energy: -331.227 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.555 local terms energy: -115.944809 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 10.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -546.997717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125004 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.027 local terms energy: -139.526338 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 4.127 (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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -570.764344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.764344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.679081 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.003 local terms energy: -149.571067 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -491.769099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.769099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375155 (E_RNA) where: Base-Base interactions energy: -377.306 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.104 local terms energy: -121.965154 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 7.606 (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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -475.091435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.091435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.265982 (E_RNA) where: Base-Base interactions energy: -362.858 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.278 local terms energy: -127.130244 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 15.175 (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: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -476.683952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.683952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.996145 (E_RNA) where: Base-Base interactions energy: -357.445 where: short stacking energy: -133.903 Base-Backbone interact. energy: -0.489 local terms energy: -133.062461 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 14.312 (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: 9 Temperature: 1.150000 Total energy: -520.208820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.208820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.894030 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.002 local terms energy: -130.922858 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 6.685 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -430.542904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.542904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.978942 (E_RNA) where: Base-Base interactions energy: -319.446 where: short stacking energy: -114.966 Base-Backbone interact. energy: 1.179 local terms energy: -124.711616 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 12.436 (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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -432.393659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.393659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.183229 (E_RNA) where: Base-Base interactions energy: -332.037 where: short stacking energy: -127.449 Base-Backbone interact. energy: -0.358 local terms energy: -106.787507 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -452.014237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.014237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.720281 (E_RNA) where: Base-Base interactions energy: -352.422 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.523 local terms energy: -113.775938 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 14.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -442.968593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.968593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.913255 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -130.353 Base-Backbone interact. energy: 0.107 local terms energy: -117.432415 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 11.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -593.208285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.208285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656998 (E_RNA) where: Base-Base interactions energy: -446.361 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.001 local terms energy: -151.294662 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -552.004146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.004146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330063 (E_RNA) where: Base-Base interactions energy: -408.135 where: short stacking energy: -153.716 Base-Backbone interact. energy: 0.971 local terms energy: -147.165886 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -494.846586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.846586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.928194 (E_RNA) where: Base-Base interactions energy: -374.830 where: short stacking energy: -131.208 Base-Backbone interact. energy: -0.582 local terms energy: -125.516672 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -464.432460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.432460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.234406 (E_RNA) where: Base-Base interactions energy: -354.621 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.894 local terms energy: -123.719025 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 14.802 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -557.564088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654765 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.531 local terms energy: -134.877028 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 5.091 (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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -456.843421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.843421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.029352 (E_RNA) where: Base-Base interactions energy: -346.455 where: short stacking energy: -134.259 Base-Backbone interact. energy: -0.478 local terms energy: -125.096958 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 15.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -442.413203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.413203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.825972 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -114.435 Base-Backbone interact. energy: 1.400 local terms energy: -115.326988 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -418.018157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.018157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.640069 (E_RNA) where: Base-Base interactions energy: -319.702 where: short stacking energy: -125.783 Base-Backbone interact. energy: -0.083 local terms energy: -114.855495 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 16.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -459.557012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.557012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.721567 (E_RNA) where: Base-Base interactions energy: -362.725 where: short stacking energy: -122.139 Base-Backbone interact. energy: -0.186 local terms energy: -105.810243 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -30.389 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -418.788064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.788064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.855558 (E_RNA) where: Base-Base interactions energy: -337.010 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.170 local terms energy: -94.675932 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 13.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -588.919005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.919005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060437 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.261 local terms energy: -152.500641 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -556.547128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380216 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -153.765 Base-Backbone interact. energy: 0.760 local terms energy: -143.792098 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 2.833 (S_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: 11 Temperature: 1.000000 Total energy: -491.218703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.218703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348434 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.012 local terms energy: -128.587369 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -552.497278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.497278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248909 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -153.659 Base-Backbone interact. energy: 2.198 local terms energy: -148.423433 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -491.597681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.597681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.758302 (E_RNA) where: Base-Base interactions energy: -365.327 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.192 local terms energy: -133.238849 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -434.653793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.653793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.286838 (E_RNA) where: Base-Base interactions energy: -329.306 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.778 local terms energy: -120.203200 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 15.633 (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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -458.813605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.813605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.622248 (E_RNA) where: Base-Base interactions energy: -363.813 where: short stacking energy: -133.815 Base-Backbone interact. energy: 0.494 local terms energy: -103.303570 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -478.836410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.836410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.682493 (E_RNA) where: Base-Base interactions energy: -362.688 where: short stacking energy: -138.712 Base-Backbone interact. energy: 0.341 local terms energy: -127.334562 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 10.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -376.351350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.351350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.863559 (E_RNA) where: Base-Base interactions energy: -284.963 where: short stacking energy: -105.523 Base-Backbone interact. energy: -0.377 local terms energy: -103.522920 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -443.226114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.226114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.735475 (E_RNA) where: Base-Base interactions energy: -342.642 where: short stacking energy: -122.864 Base-Backbone interact. energy: -0.216 local terms energy: -108.877200 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 8.509 (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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -588.650664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.309965 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.316 local terms energy: -147.103211 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -555.872166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.872166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622974 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -152.164 Base-Backbone interact. energy: 0.842 local terms energy: -125.386081 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -556.881205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300748 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.171 local terms energy: -147.777828 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 9.420 (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: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -479.844594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.844594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.985143 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -127.659 Base-Backbone interact. energy: 1.922 local terms energy: -113.468192 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -492.949687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.949687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.609013 (E_RNA) where: Base-Base interactions energy: -367.697 where: short stacking energy: -138.614 Base-Backbone interact. energy: -0.248 local terms energy: -133.664558 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -433.228384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.228384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.047893 (E_RNA) where: Base-Base interactions energy: -334.112 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.298 local terms energy: -119.637818 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 20.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -483.678191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.678191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.994942 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -129.468 Base-Backbone interact. energy: -0.183 local terms energy: -122.868622 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 4.317 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -489.403674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.403674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.499228 (E_RNA) where: Base-Base interactions energy: -362.629 where: short stacking energy: -130.562 Base-Backbone interact. energy: -0.300 local terms energy: -129.570640 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -480.264279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.264279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.603590 (E_RNA) where: Base-Base interactions energy: -379.462 where: short stacking energy: -131.056 Base-Backbone interact. energy: -0.727 local terms energy: -107.414925 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -324.767914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.767914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.600983 (E_RNA) where: Base-Base interactions energy: -247.166 where: short stacking energy: -99.229 Base-Backbone interact. energy: -0.443 local terms energy: -100.991409 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 23.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -607.286253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.219903 (E_RNA) where: Base-Base interactions energy: -453.899 where: short stacking energy: -170.695 Base-Backbone interact. energy: 0.564 local terms energy: -156.884380 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 2.934 (S_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: -573.752593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375368 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.170 local terms energy: -153.221872 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -566.781871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.781871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787289 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.215 local terms energy: -150.256784 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. 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: -510.464757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.464757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478285 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.177 local terms energy: -134.153650 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -470.247468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.247468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.539716 (E_RNA) where: Base-Base interactions energy: -357.507 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.697 local terms energy: -118.335185 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -484.877784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.877784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.427405 (E_RNA) where: Base-Base interactions energy: -364.246 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.212 local terms energy: -124.202345 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -452.581404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.581404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.526631 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.806 local terms energy: -117.088712 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -516.010503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.010503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.051290 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.067 local terms energy: -128.347591 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -506.859334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.859334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.117268 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.206 local terms energy: -127.954049 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 15.258 (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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -390.193851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.193851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.152863 (E_RNA) where: Base-Base interactions energy: -314.205 where: short stacking energy: -122.388 Base-Backbone interact. energy: -1.274 local terms energy: -83.674028 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 8.959 (S_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: 14 Temperature: 0.900000 Total energy: -608.100211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994024 (E_RNA) where: Base-Base interactions energy: -450.597 where: short stacking energy: -177.401 Base-Backbone interact. energy: 0.018 local terms energy: -159.414899 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -575.071881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463890 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.001 local terms energy: -145.642417 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -39.444 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: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -569.520158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.520158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236133 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -155.966 Base-Backbone interact. energy: 0.107 local terms energy: -144.539261 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. 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: -518.690528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.690528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.985509 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.701 local terms energy: -142.019638 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -498.980906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.980906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.075288 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -151.138 Base-Backbone interact. energy: -2.180 local terms energy: -121.599801 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -471.912313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.912313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.851080 (E_RNA) where: Base-Base interactions energy: -353.464 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.164 local terms energy: -125.223803 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -554.600948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.600948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.765707 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.156 local terms energy: -132.619175 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -415.174262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.174262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.972944 (E_RNA) where: Base-Base interactions energy: -326.196 where: short stacking energy: -117.565 Base-Backbone interact. energy: -1.314 local terms energy: -99.463115 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 11.799 (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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -511.889510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.508594 (E_RNA) where: Base-Base interactions energy: -382.035 where: short stacking energy: -140.182 Base-Backbone interact. energy: -1.180 local terms energy: -135.293697 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 6.619 (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: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -439.612546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.612546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.530184 (E_RNA) where: Base-Base interactions energy: -340.422 where: short stacking energy: -130.448 Base-Backbone interact. energy: -0.414 local terms energy: -109.693663 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 10.918 (S_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: 15 Temperature: 0.900000 Total energy: -606.897615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.897615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.643320 (E_RNA) where: Base-Base interactions energy: -448.226 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.014 local terms energy: -160.402777 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -568.765822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.765822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429724 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.004 local terms energy: -148.191727 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -561.824834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.308371 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -151.586 Base-Backbone interact. energy: 1.796 local terms energy: -157.453233 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -505.562684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.562684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803762 (E_RNA) where: Base-Base interactions energy: -388.172 where: short stacking energy: -146.509 Base-Backbone interact. energy: -0.424 local terms energy: -124.756623 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -513.505409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.505409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209655 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.277 local terms energy: -126.766117 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -552.259344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.259344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.023312 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.636 local terms energy: -134.947768 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -462.100167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.100167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.148519 (E_RNA) where: Base-Base interactions energy: -358.829 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.308 local terms energy: -109.220935 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -514.055011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.055011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.714830 (E_RNA) where: Base-Base interactions energy: -387.028 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.698 local terms energy: -131.988737 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -417.403641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.403641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.201373 (E_RNA) where: Base-Base interactions energy: -322.998 where: short stacking energy: -120.987 Base-Backbone interact. energy: -1.635 local terms energy: -108.569182 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 15.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -432.594143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.594143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.897697 (E_RNA) where: Base-Base interactions energy: -333.319 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.102 local terms energy: -105.476475 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -32.900 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -604.099272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.128906 (E_RNA) where: Base-Base interactions energy: -449.851 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.004 local terms energy: -155.274260 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -574.831085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.476139 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.212 local terms energy: -141.016601 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -566.739563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.648553 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -162.299 Base-Backbone interact. energy: 1.295 local terms energy: -146.268837 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -517.089125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.089125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.966528 (E_RNA) where: Base-Base interactions energy: -393.883 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.519 local terms energy: -129.563802 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -559.212986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.212986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823424 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.979 local terms energy: -138.564683 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -500.888500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.366161 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.421 local terms energy: -107.666526 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -521.965059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.965059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.600248 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.258 local terms energy: -119.439953 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -451.594802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.594802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.785004 (E_RNA) where: Base-Base interactions energy: -360.592 where: short stacking energy: -134.274 Base-Backbone interact. energy: 0.881 local terms energy: -99.074090 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 7.190 (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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -435.423485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.423485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.965914 (E_RNA) where: Base-Base interactions energy: -329.357 where: short stacking energy: -122.421 Base-Backbone interact. energy: 1.282 local terms energy: -121.891301 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 14.542 (S_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: 16 Temperature: 1.350000 Total energy: -415.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.260064 (E_RNA) where: Base-Base interactions energy: -320.279 where: short stacking energy: -118.336 Base-Backbone interact. energy: 0.820 local terms energy: -109.519490 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 12.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -617.221921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.221921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.689325 (E_RNA) where: Base-Base interactions energy: -456.364 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.122 local terms energy: -162.203401 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -574.352062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.352062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053925 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.660 local terms energy: -154.809191 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -565.960003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301437 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -157.253 Base-Backbone interact. energy: 1.770 local terms energy: -142.194642 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -571.317274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.317274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.546811 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.008 local terms energy: -149.229328 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -507.886295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.886295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.456929 (E_RNA) where: Base-Base interactions energy: -384.929 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.480 local terms energy: -129.047964 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 6.571 (S_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: 17 Temperature: 1.150000 Total energy: -543.533372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.843624 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.380 local terms energy: -130.139330 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -478.456900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.810657 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.790 local terms energy: -141.471258 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 15.354 (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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -460.034716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.034716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.953418 (E_RNA) where: Base-Base interactions energy: -350.418 where: short stacking energy: -126.043 Base-Backbone interact. energy: 1.727 local terms energy: -119.262321 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -422.177391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.177391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.604130 (E_RNA) where: Base-Base interactions energy: -325.737 where: short stacking energy: -117.046 Base-Backbone interact. energy: 1.811 local terms energy: -106.677967 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -391.855295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.855295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.065660 (E_RNA) where: Base-Base interactions energy: -306.424 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.478 local terms energy: -96.163906 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 11.210 (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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -612.764396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.764396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.868561 (E_RNA) where: Base-Base interactions energy: -461.270 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.576 local terms energy: -152.022470 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -577.987486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005535 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.123 local terms energy: -147.647475 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -567.553692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.553692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.488151 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.574 local terms energy: -153.555515 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -566.271816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258805 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -162.233 Base-Backbone interact. energy: 1.936 local terms energy: -138.078520 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 1.987 (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: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -549.755863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.755863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.802364 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.919 local terms energy: -138.337173 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -530.815021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.084380 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -159.171 Base-Backbone interact. energy: 0.261 local terms energy: -120.734924 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -459.150563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.150563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.809143 (E_RNA) where: Base-Base interactions energy: -347.221 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.251 local terms energy: -119.337423 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -487.903570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.903570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.718437 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -143.540 Base-Backbone interact. energy: -0.245 local terms energy: -123.273969 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -406.593967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.593967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.573408 (E_RNA) where: Base-Base interactions energy: -316.969 where: short stacking energy: -117.723 Base-Backbone interact. energy: -2.233 local terms energy: -105.139353 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 14.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -427.083081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.083081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.840907 (E_RNA) where: Base-Base interactions energy: -313.468 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.900 local terms energy: -121.473254 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -603.195351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.584370 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.908410 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -579.909412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.303307 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -168.518 Base-Backbone interact. energy: 0.644 local terms energy: -148.251273 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 2.394 (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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -578.492800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.168934 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.650 local terms energy: -159.538950 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -565.785524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365415 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -159.802 Base-Backbone interact. energy: 3.950 local terms energy: -152.701132 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -555.096574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.096574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.004459 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.217 local terms energy: -141.307645 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -531.646323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.646323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.293778 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.630 local terms energy: -130.419768 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -460.435474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.435474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799799 (E_RNA) where: Base-Base interactions energy: -352.969 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.187 local terms energy: -111.643403 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -476.214012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.214012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.054599 (E_RNA) where: Base-Base interactions energy: -368.740 where: short stacking energy: -128.394 Base-Backbone interact. energy: 2.087 local terms energy: -113.401913 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -414.123185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.123185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.211288 (E_RNA) where: Base-Base interactions energy: -321.996 where: short stacking energy: -121.402 Base-Backbone interact. energy: -0.378 local terms energy: -106.131235 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 13.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -427.947173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.947173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.112196 (E_RNA) where: Base-Base interactions energy: -309.391 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.023 local terms energy: -126.698222 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -615.881458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.881458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.710173 (E_RNA) where: Base-Base interactions energy: -453.942 where: short stacking energy: -174.888 Base-Backbone interact. energy: -0.041 local terms energy: -163.727450 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -577.106029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862307 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.815 local terms energy: -140.286873 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -578.518310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981090 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -154.819 Base-Backbone interact. energy: 0.769 local terms energy: -151.490245 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -41.350 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -565.155792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.155792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826527 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -157.475 Base-Backbone interact. energy: 0.117 local terms energy: -135.174759 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -529.031412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.031412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.637142 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -154.717 Base-Backbone interact. energy: 0.091 local terms energy: -137.062100 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -552.426792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623439 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.340 local terms energy: -132.608156 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -504.273069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.729219 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -132.622 Base-Backbone interact. energy: -0.640 local terms energy: -123.555533 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -444.894598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.894598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.139100 (E_RNA) where: Base-Base interactions energy: -340.225 where: short stacking energy: -105.958 Base-Backbone interact. energy: -0.219 local terms energy: -111.695774 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -447.778022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.778022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.769581 (E_RNA) where: Base-Base interactions energy: -333.470 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.026 local terms energy: -118.274441 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -30.673 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -395.250197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.250197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.743182 (E_RNA) where: Base-Base interactions energy: -291.894 where: short stacking energy: -119.634 Base-Backbone interact. energy: 1.575 local terms energy: -125.424413 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 20.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -639.757395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.757395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.682274 (E_RNA) where: Base-Base interactions energy: -475.911 where: short stacking energy: -185.042 Base-Backbone interact. energy: -0.012 local terms energy: -165.759118 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -579.846669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.846669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505870 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.054 local terms energy: -147.461964 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -580.703172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577764 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.428 local terms energy: -145.187270 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -558.990168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.013651 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.677 local terms energy: -145.272606 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 5.023 (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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -524.552880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.552880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.868746 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.901 local terms energy: -137.523517 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -500.260601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.454063 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.812 local terms energy: -119.638964 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 4.193 (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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -540.178886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.081617 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.260 local terms energy: -145.062397 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -450.778266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.778266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.151963 (E_RNA) where: Base-Base interactions energy: -344.925 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.633 local terms energy: -118.593964 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 13.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -440.087735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.087735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.000689 (E_RNA) where: Base-Base interactions energy: -328.507 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.025 local terms energy: -115.468525 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 3.913 (S_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: 21 Temperature: 1.350000 Total energy: -414.431434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.431434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.459298 (E_RNA) where: Base-Base interactions energy: -332.167 where: short stacking energy: -120.130 Base-Backbone interact. energy: 2.830 local terms energy: -98.121855 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 13.028 (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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -633.867097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.867097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.250105 (E_RNA) where: Base-Base interactions energy: -472.516 where: short stacking energy: -180.648 Base-Backbone interact. energy: -0.296 local terms energy: -163.437194 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -589.717206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918799 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -158.600 Base-Backbone interact. energy: 3.995 local terms energy: -150.367049 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -568.963287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.637124 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -162.838 Base-Backbone interact. energy: 1.176 local terms energy: -141.333769 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -584.368546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.210252 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.426 local terms energy: -149.670989 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -522.533684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.533684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.440651 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -145.362 Base-Backbone interact. energy: -0.210 local terms energy: -125.040205 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 4.907 (S_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: 22 Temperature: 1.150000 Total energy: -520.130371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.130371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629749 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.644 local terms energy: -133.625277 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 9.499 (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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -534.791203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264323 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -149.349 Base-Backbone interact. energy: 0.165 local terms energy: -138.447999 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -444.959477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.959477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.689492 (E_RNA) where: Base-Base interactions energy: -324.710 where: short stacking energy: -107.698 Base-Backbone interact. energy: -1.028 local terms energy: -125.951170 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -439.164148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.164148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.364982 (E_RNA) where: Base-Base interactions energy: -327.097 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.283 local terms energy: -118.985364 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 7.201 (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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -411.892429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.892429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.227169 (E_RNA) where: Base-Base interactions energy: -330.805 where: short stacking energy: -129.623 Base-Backbone interact. energy: 7.698 local terms energy: -101.119325 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 12.335 (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: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -649.083986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.083986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.290909 (E_RNA) where: Base-Base interactions energy: -478.905 where: short stacking energy: -182.183 Base-Backbone interact. energy: -0.577 local terms energy: -169.873840 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -572.599028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421044 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.294 local terms energy: -148.271816 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -596.496677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.496677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163438 (E_RNA) where: Base-Base interactions energy: -449.130 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.595 local terms energy: -147.438236 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -41.224 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: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -580.705095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.705095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268550 (E_RNA) where: Base-Base interactions energy: -433.463 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.050 local terms energy: -151.150280 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -510.321408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.321408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.464647 (E_RNA) where: Base-Base interactions energy: -393.716 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.915 local terms energy: -125.833685 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 10.143 (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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -519.075650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.075650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.057513 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -160.742 Base-Backbone interact. energy: -1.191 local terms energy: -138.301773 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 13.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -556.789384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738778 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.388 local terms energy: -131.477755 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -438.402832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.402832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.726449 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -107.868 Base-Backbone interact. energy: -0.347 local terms energy: -125.859589 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -445.711178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.711178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.202526 (E_RNA) where: Base-Base interactions energy: -335.709 where: short stacking energy: -136.808 Base-Backbone interact. energy: -2.633 local terms energy: -123.860346 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 16.491 (S_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: 23 Temperature: 1.350000 Total energy: -450.935778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.935778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.380517 (E_RNA) where: Base-Base interactions energy: -351.204 where: short stacking energy: -129.342 Base-Backbone interact. energy: -0.629 local terms energy: -108.548090 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 9.445 (S_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: -648.853234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.853234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.198944 (E_RNA) where: Base-Base interactions energy: -489.124 where: short stacking energy: -187.511 Base-Backbone interact. energy: -0.207 local terms energy: -159.887773 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -580.719578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596211 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.713 local terms energy: -147.338400 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -602.778267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.778267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.312017 (E_RNA) where: Base-Base interactions energy: -453.225 where: short stacking energy: -168.116 Base-Backbone interact. energy: 2.822 local terms energy: -152.909312 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -600.598320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472450 (E_RNA) where: Base-Base interactions energy: -450.972 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.001 local terms energy: -155.714568 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -536.376648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.376648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.415076 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -153.981 Base-Backbone interact. energy: -1.152 local terms energy: -149.776011 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 10.038 (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: 24 Temperature: 1.150000 Total energy: -512.336641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.336641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736611 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.095 local terms energy: -114.015192 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -551.619545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.619545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409768 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -152.654 Base-Backbone interact. energy: 0.120 local terms energy: -144.799262 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 2.790 (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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -436.171826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.171826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.269798 (E_RNA) where: Base-Base interactions energy: -326.823 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.576 local terms energy: -113.870498 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -498.968658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.968658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.746580 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -140.493 Base-Backbone interact. energy: -1.479 local terms energy: -114.660072 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -429.637260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.637260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.602981 (E_RNA) where: Base-Base interactions energy: -331.874 where: short stacking energy: -126.907 Base-Backbone interact. energy: 0.699 local terms energy: -110.428360 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -649.521141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.521141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.545563 (E_RNA) where: Base-Base interactions energy: -479.770 where: short stacking energy: -183.118 Base-Backbone interact. energy: -0.000 local terms energy: -169.775075 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -606.894849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.070920 (E_RNA) where: Base-Base interactions energy: -456.145 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.100 local terms energy: -150.826857 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -45.114 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -581.393887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233236 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.090 local terms energy: -148.330814 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -603.012036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.012036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251188 (E_RNA) where: Base-Base interactions energy: -454.447 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.018 local terms energy: -151.012331 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -529.580446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.580446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.189309 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.428 local terms energy: -149.069075 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -552.367296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.367296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432847 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.629 local terms energy: -123.907198 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 2.066 (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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -502.310495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.310495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.005719 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.934 local terms energy: -135.729983 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 9.695 (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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -562.716123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.716123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.528142 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -160.247 Base-Backbone interact. energy: -1.346 local terms energy: -142.155388 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -454.375828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.375828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.053775 (E_RNA) where: Base-Base interactions energy: -323.042 where: short stacking energy: -116.903 Base-Backbone interact. energy: -1.011 local terms energy: -135.001036 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -436.853319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.853319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.982198 (E_RNA) where: Base-Base interactions energy: -346.621 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.426 local terms energy: -100.934497 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -652.407798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.407798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.489886 (E_RNA) where: Base-Base interactions energy: -487.158 where: short stacking energy: -188.391 Base-Backbone interact. energy: -0.001 local terms energy: -165.331044 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -45.859 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -602.915687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.915687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.363305 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.721 local terms energy: -152.423760 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -630.713695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.713695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.761839 (E_RNA) where: Base-Base interactions energy: -477.043 where: short stacking energy: -180.599 Base-Backbone interact. energy: -0.133 local terms energy: -154.215257 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -567.730976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.471241 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.090 local terms energy: -144.042232 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -38.771 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -558.671926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.904580 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.260 local terms energy: -143.733753 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -547.771757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.771757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.362122 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.613 local terms energy: -136.049422 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -594.290030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.290030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.364610 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.614 local terms energy: -148.338574 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -45.415 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -484.722891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.722891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.784792 (E_RNA) where: Base-Base interactions energy: -373.254 where: short stacking energy: -139.142 Base-Backbone interact. energy: 2.725 local terms energy: -124.254935 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -460.416949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.416949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.801358 (E_RNA) where: Base-Base interactions energy: -350.575 where: short stacking energy: -137.372 Base-Backbone interact. energy: 3.421 local terms energy: -122.647251 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -32.948 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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -438.320864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.320864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.064069 (E_RNA) where: Base-Base interactions energy: -317.632 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.610 local terms energy: -125.822388 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -650.137240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.137240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.182251 (E_RNA) where: Base-Base interactions energy: -479.490 where: short stacking energy: -185.389 Base-Backbone interact. energy: -0.001 local terms energy: -171.335374 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -646.917580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.917580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.049295 (E_RNA) where: Base-Base interactions energy: -484.610 where: short stacking energy: -185.331 Base-Backbone interact. energy: -0.002 local terms energy: -164.318643 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -596.747684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365990 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.045 local terms energy: -151.388480 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -571.476458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.476458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189453 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.065 local terms energy: -142.747476 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -548.221548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.221548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.850221 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -154.509 Base-Backbone interact. energy: 0.663 local terms energy: -136.821300 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -590.017663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399740 (E_RNA) where: Base-Base interactions energy: -450.489 where: short stacking energy: -169.814 Base-Backbone interact. energy: -1.257 local terms energy: -138.654100 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -44.848 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -526.674892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.674892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512072 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.186 local terms energy: -151.208493 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -476.362236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.362236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.134383 (E_RNA) where: Base-Base interactions energy: -359.315 where: short stacking energy: -123.443 Base-Backbone interact. energy: 5.411 local terms energy: -128.230318 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -444.356453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.356453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.573149 (E_RNA) where: Base-Base interactions energy: -324.887 where: short stacking energy: -122.711 Base-Backbone interact. energy: 0.216 local terms energy: -127.902091 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -430.112688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.112688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.770669 (E_RNA) where: Base-Base interactions energy: -319.114 where: short stacking energy: -117.098 Base-Backbone interact. energy: 0.126 local terms energy: -115.782144 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -653.873390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.873390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.937541 (E_RNA) where: Base-Base interactions energy: -490.388 where: short stacking energy: -185.196 Base-Backbone interact. energy: -0.003 local terms energy: -163.546582 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -642.932414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.932414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.345022 (E_RNA) where: Base-Base interactions energy: -479.214 where: short stacking energy: -184.269 Base-Backbone interact. energy: -0.290 local terms energy: -164.897076 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -605.155946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.155946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243946 (E_RNA) where: Base-Base interactions energy: -456.097 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.026 local terms energy: -149.121380 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -40.314 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -573.360264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.360264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055834 (E_RNA) where: Base-Base interactions energy: -423.972 where: short stacking energy: -155.033 Base-Backbone interact. energy: -1.930 local terms energy: -151.153903 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -601.137430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.137430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.856778 (E_RNA) where: Base-Base interactions energy: -448.170 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.893 local terms energy: -152.794399 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -42.256 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -549.037802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.037802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059220 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.945 local terms energy: -134.548822 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -528.992230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.992230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138068 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -146.649 Base-Backbone interact. energy: -1.482 local terms energy: -142.186694 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -483.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.352213 (E_RNA) where: Base-Base interactions energy: -363.379 where: short stacking energy: -137.905 Base-Backbone interact. energy: 1.277 local terms energy: -129.250287 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -430.298144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.298144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.327694 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.250 local terms energy: -104.974020 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 10.030 (S_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: 28 Temperature: 1.350000 Total energy: -415.277411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.277411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.085450 (E_RNA) where: Base-Base interactions energy: -321.244 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.203 local terms energy: -105.638823 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 11.808 (S_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: -650.388592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.388592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.550120 (E_RNA) where: Base-Base interactions energy: -485.228 where: short stacking energy: -187.434 Base-Backbone interact. energy: -0.000 local terms energy: -165.557678 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -649.444326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.444326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.724435 (E_RNA) where: Base-Base interactions energy: -483.802 where: short stacking energy: -189.404 Base-Backbone interact. energy: -0.002 local terms energy: -167.049181 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -598.671626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164454 (E_RNA) where: Base-Base interactions energy: -449.754 where: short stacking energy: -167.414 Base-Backbone interact. energy: 0.184 local terms energy: -149.594799 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -616.926407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.926407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.211296 (E_RNA) where: Base-Base interactions energy: -464.871 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.886 local terms energy: -151.454464 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -558.353482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.353482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.009522 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.263 local terms energy: -138.316540 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -546.989668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.186856 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.003 local terms energy: -134.439075 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -533.008736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.932893 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.809 local terms energy: -138.106128 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -509.855541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.855541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985544 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.379 local terms energy: -124.593277 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -469.112973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.112973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.696914 (E_RNA) where: Base-Base interactions energy: -360.947 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.139 local terms energy: -114.611260 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -433.016389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.016389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.543766 (E_RNA) where: Base-Base interactions energy: -343.812 where: short stacking energy: -125.319 Base-Backbone interact. energy: 0.957 local terms energy: -100.689372 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 10.527 (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: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -648.837694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.837694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.276323 (E_RNA) where: Base-Base interactions energy: -488.808 where: short stacking energy: -187.795 Base-Backbone interact. energy: -0.122 local terms energy: -162.600886 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -647.154373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.154373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.293698 (E_RNA) where: Base-Base interactions energy: -480.031 where: short stacking energy: -180.139 Base-Backbone interact. energy: -0.002 local terms energy: -167.261031 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.371 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: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -615.022998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.022998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.143445 (E_RNA) where: Base-Base interactions energy: -461.890 where: short stacking energy: -175.062 Base-Backbone interact. energy: -0.194 local terms energy: -153.058845 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -45.973 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: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -610.932231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.932231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.672930 (E_RNA) where: Base-Base interactions energy: -457.613 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.032 local terms energy: -154.028004 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -565.714687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.126799 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.252 local terms energy: -153.452379 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -547.467830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.467830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.728284 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.215 local terms energy: -135.823566 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -533.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859462 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.512 local terms energy: -129.169548 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -520.442960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.442960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.026757 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -147.236 Base-Backbone interact. energy: 0.150 local terms energy: -127.870058 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -34.957 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -452.913552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.913552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.612546 (E_RNA) where: Base-Base interactions energy: -349.450 where: short stacking energy: -125.121 Base-Backbone interact. energy: 2.727 local terms energy: -113.889218 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -419.463724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.463724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.173608 (E_RNA) where: Base-Base interactions energy: -324.927 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.030 local terms energy: -108.216227 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 13.710 (S_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: -656.580110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.580110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.792720 (E_RNA) where: Base-Base interactions energy: -495.352 where: short stacking energy: -188.709 Base-Backbone interact. energy: -0.001 local terms energy: -161.813754 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -644.987674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.987674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.065620 (E_RNA) where: Base-Base interactions energy: -484.258 where: short stacking energy: -181.116 Base-Backbone interact. energy: -0.001 local terms energy: -160.806322 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.291 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -625.021137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.021137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.355979 (E_RNA) where: Base-Base interactions energy: -464.466 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.946 local terms energy: -159.944341 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -599.632395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855748 (E_RNA) where: Base-Base interactions energy: -449.734 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.168 local terms energy: -149.953541 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -554.188245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.188245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180086 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.930 local terms energy: -143.682181 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -568.490636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.490636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656354 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -163.898 Base-Backbone interact. energy: 2.083 local terms energy: -139.965573 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -40.235 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: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -541.022169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.022169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.864753 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.425 local terms energy: -130.134740 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -482.961374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.961374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.133138 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -131.884 Base-Backbone interact. energy: 0.148 local terms energy: -124.681998 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -522.700527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.700527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215239 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.177 local terms energy: -128.768260 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -459.016191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.016191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.114808 (E_RNA) where: Base-Base interactions energy: -347.278 where: short stacking energy: -130.573 Base-Backbone interact. energy: -0.028 local terms energy: -116.809122 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -644.830901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.830901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.970623 (E_RNA) where: Base-Base interactions energy: -479.537 where: short stacking energy: -181.377 Base-Backbone interact. energy: -0.003 local terms energy: -165.430483 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -52.292 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -640.978955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.978955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.246325 (E_RNA) where: Base-Base interactions energy: -476.933 where: short stacking energy: -180.791 Base-Backbone interact. energy: -0.156 local terms energy: -164.156492 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -50.812 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -617.662374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.662374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.275906 (E_RNA) where: Base-Base interactions energy: -461.134 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.340 local terms energy: -156.802408 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -605.399794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.399794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.729743 (E_RNA) where: Base-Base interactions energy: -456.643 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.247 local terms energy: -148.840458 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -41.305 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -566.537543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494315 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -166.204 Base-Backbone interact. energy: 0.212 local terms energy: -132.250718 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -557.230389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.996680 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.120 local terms energy: -133.597076 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -531.440739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.440739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.595496 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -144.122 Base-Backbone interact. energy: 1.345 local terms energy: -141.178408 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -38.841 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -464.259741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.259741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.578911 (E_RNA) where: Base-Base interactions energy: -356.528 where: short stacking energy: -123.608 Base-Backbone interact. energy: -0.493 local terms energy: -112.558766 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -483.575252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.575252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.817895 (E_RNA) where: Base-Base interactions energy: -362.406 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.001 local terms energy: -125.410231 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -486.349081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.349081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096756 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.057 local terms energy: -125.731129 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 10.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -650.951618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.951618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.106154 (E_RNA) where: Base-Base interactions energy: -484.259 where: short stacking energy: -183.638 Base-Backbone interact. energy: -0.002 local terms energy: -166.844926 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -626.102259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.102259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.460061 (E_RNA) where: Base-Base interactions energy: -461.850 where: short stacking energy: -176.396 Base-Backbone interact. energy: -1.167 local terms energy: -163.442952 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -647.232013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.232013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.369288 (E_RNA) where: Base-Base interactions energy: -490.920 where: short stacking energy: -187.146 Base-Backbone interact. energy: -0.001 local terms energy: -156.778903 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -573.207251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.207251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198253 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.345 local terms energy: -141.454470 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -588.019078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355652 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -163.152 Base-Backbone interact. energy: 5.897 local terms energy: -150.454922 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -42.407 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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -566.887494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.887494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231386 (E_RNA) where: Base-Base interactions energy: -433.109 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.161 local terms energy: -135.961141 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -536.005804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.005804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.106963 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -152.096 Base-Backbone interact. energy: 0.800 local terms energy: -137.626735 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -484.013592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.013592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.282358 (E_RNA) where: Base-Base interactions energy: -365.362 where: short stacking energy: -135.632 Base-Backbone interact. energy: 0.578 local terms energy: -125.497573 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 6.269 (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: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -494.236874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.684811 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -139.429 Base-Backbone interact. energy: 0.533 local terms energy: -112.043724 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 4.448 (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: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -510.479711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.479711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.018782 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.270 local terms energy: -134.223623 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -625.408459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.408459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.628961 (E_RNA) where: Base-Base interactions energy: -469.423 where: short stacking energy: -173.439 Base-Backbone interact. energy: -0.336 local terms energy: -155.870031 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -45.795 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: 34 Temperature: 0.950000 Total energy: -647.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.401321 (E_RNA) where: Base-Base interactions energy: -482.461 where: short stacking energy: -180.508 Base-Backbone interact. energy: -0.001 local terms energy: -164.939666 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -639.771382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.771382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.840485 (E_RNA) where: Base-Base interactions energy: -486.018 where: short stacking energy: -185.968 Base-Backbone interact. energy: -0.001 local terms energy: -153.821460 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.544 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -575.498503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554402 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -168.121 Base-Backbone interact. energy: 5.127 local terms energy: -142.489356 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -587.244751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441333 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -161.331 Base-Backbone interact. energy: 1.283 local terms energy: -147.007537 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -555.178479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.359359 (E_RNA) where: Base-Base interactions energy: -439.941 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.105 local terms energy: -119.313219 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -549.649782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.649782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037638 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.595 local terms energy: -116.362089 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -35.990 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: 34 Temperature: 1.250000 Total energy: -481.796125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.796125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538122 (E_RNA) where: Base-Base interactions energy: -368.971 where: short stacking energy: -131.805 Base-Backbone interact. energy: 1.170 local terms energy: -120.736805 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -506.035679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.035679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.810975 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -144.530 Base-Backbone interact. energy: 3.291 local terms energy: -139.983721 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -489.371668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.371668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.815746 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.890 local terms energy: -120.063519 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -625.230343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.230343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.638513 (E_RNA) where: Base-Base interactions energy: -461.918 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.770 local terms energy: -162.951233 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -46.497 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -646.138962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.138962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.459248 (E_RNA) where: Base-Base interactions energy: -490.032 where: short stacking energy: -185.888 Base-Backbone interact. energy: -0.001 local terms energy: -156.426471 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -642.285457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.285457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.502176 (E_RNA) where: Base-Base interactions energy: -475.330 where: short stacking energy: -180.115 Base-Backbone interact. energy: -0.286 local terms energy: -166.887036 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.559 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: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -581.217479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626587 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.625 local terms energy: -144.526947 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -41.302 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -589.052534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.052534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265728 (E_RNA) where: Base-Base interactions energy: -449.211 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.189 local terms energy: -140.866315 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -557.117915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.117915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327201 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.070 local terms energy: -133.823398 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -556.045123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.045123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.449738 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.502 local terms energy: -136.138000 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -42.045 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -516.797733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.797733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.664207 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -156.790 Base-Backbone interact. energy: 0.379 local terms energy: -129.814404 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -480.678816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.678816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.383702 (E_RNA) where: Base-Base interactions energy: -367.060 where: short stacking energy: -138.454 Base-Backbone interact. energy: 1.619 local terms energy: -121.942791 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -467.982819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.823475 (E_RNA) where: Base-Base interactions energy: -367.769 where: short stacking energy: -133.141 Base-Backbone interact. energy: 0.213 local terms energy: -104.267180 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -652.045303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.045303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.159217 (E_RNA) where: Base-Base interactions energy: -492.263 where: short stacking energy: -185.608 Base-Backbone interact. energy: -0.002 local terms energy: -160.250217 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -623.109000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.109000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.679942 (E_RNA) where: Base-Base interactions energy: -461.955 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.081 local terms energy: -161.643820 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -637.793520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.793520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.888180 (E_RNA) where: Base-Base interactions energy: -480.557 where: short stacking energy: -185.616 Base-Backbone interact. energy: -0.238 local terms energy: -157.092414 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.709 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -579.506864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276177 (E_RNA) where: Base-Base interactions energy: -438.813 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.583 local terms energy: -140.880878 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -586.027957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306316 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.105 local terms energy: -138.176661 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -39.602 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: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -575.624032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235297 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.020 local terms energy: -133.551826 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -524.227342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.227342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.307530 (E_RNA) where: Base-Base interactions energy: -393.454 where: short stacking energy: -139.298 Base-Backbone interact. energy: 0.665 local terms energy: -134.518057 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -543.543505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.543505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739043 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -159.923 Base-Backbone interact. energy: 6.265 local terms energy: -126.566428 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.977 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: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -487.276821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.276821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.988995 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -122.824 Base-Backbone interact. energy: -0.029 local terms energy: -136.234021 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -450.838883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.838883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.066273 (E_RNA) where: Base-Base interactions energy: -343.875 where: short stacking energy: -124.049 Base-Backbone interact. energy: 1.111 local terms energy: -115.302587 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 7.227 (S_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: 37 Temperature: 0.900000 Total energy: -651.088149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.088149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.149098 (E_RNA) where: Base-Base interactions energy: -496.981 where: short stacking energy: -187.278 Base-Backbone interact. energy: -0.003 local terms energy: -154.958426 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -630.305593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.305593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.593546 (E_RNA) where: Base-Base interactions energy: -475.282 where: short stacking energy: -180.271 Base-Backbone interact. energy: -0.220 local terms energy: -155.092322 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -621.271754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.271754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.802865 (E_RNA) where: Base-Base interactions energy: -463.526 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.010 local terms energy: -158.267602 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -588.671616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.671616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785177 (E_RNA) where: Base-Base interactions energy: -441.891 where: short stacking energy: -162.117 Base-Backbone interact. energy: 0.687 local terms energy: -147.581041 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -578.689183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.228167 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.595 local terms energy: -140.667688 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -43.403 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -583.535129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808337 (E_RNA) where: Base-Base interactions energy: -453.107 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.072 local terms energy: -133.628477 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -516.792656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.830151 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.195 local terms energy: -131.877086 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -553.128452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.281631 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.473 local terms energy: -128.682378 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -454.374199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.374199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.538682 (E_RNA) where: Base-Base interactions energy: -349.537 where: short stacking energy: -130.432 Base-Backbone interact. energy: -1.085 local terms energy: -110.916330 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 7.164 (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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -446.856976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.856976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.440365 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -129.869 Base-Backbone interact. energy: 2.781 local terms energy: -108.983701 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 8.583 (S_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: -650.709601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.709601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.941883 (E_RNA) where: Base-Base interactions energy: -489.331 where: short stacking energy: -188.496 Base-Backbone interact. energy: -0.000 local terms energy: -161.621961 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -642.446480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.446480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.615877 (E_RNA) where: Base-Base interactions energy: -483.121 where: short stacking energy: -182.570 Base-Backbone interact. energy: -0.435 local terms energy: -159.060255 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.672 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -590.994061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270320 (E_RNA) where: Base-Base interactions energy: -450.770 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.114 local terms energy: -140.386065 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -612.849194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.849194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.054643 (E_RNA) where: Base-Base interactions energy: -464.982 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.353 local terms energy: -147.719534 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -608.212863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.745137 (E_RNA) where: Base-Base interactions energy: -461.561 where: short stacking energy: -175.234 Base-Backbone interact. energy: -0.187 local terms energy: -147.996321 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -582.355088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.355088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.088019 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.238 local terms energy: -144.249417 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -546.366019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.366019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.117986 (E_RNA) where: Base-Base interactions energy: -415.663 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.316 local terms energy: -131.139231 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -504.584946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.584946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.764302 (E_RNA) where: Base-Base interactions energy: -381.505 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.347 local terms energy: -131.010391 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -456.400793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.400793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.530793 (E_RNA) where: Base-Base interactions energy: -361.274 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.184 local terms energy: -101.072845 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -435.349742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.349742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.434343 (E_RNA) where: Base-Base interactions energy: -328.934 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.282 local terms energy: -111.218274 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -647.841760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.841760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.153151 (E_RNA) where: Base-Base interactions energy: -481.136 where: short stacking energy: -182.527 Base-Backbone interact. energy: -0.043 local terms energy: -166.974115 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.670 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -639.460457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.460457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.854734 (E_RNA) where: Base-Base interactions energy: -479.590 where: short stacking energy: -186.436 Base-Backbone interact. energy: -0.001 local terms energy: -160.263485 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -51.299 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -584.212520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956716 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -163.576 Base-Backbone interact. energy: 0.090 local terms energy: -145.226611 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -614.067344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.067344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.450613 (E_RNA) where: Base-Base interactions energy: -462.915 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.577 local terms energy: -150.958280 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -43.061 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -608.802589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.802589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096456 (E_RNA) where: Base-Base interactions energy: -455.218 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -153.877808 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -43.892 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: 39 Temperature: 1.150000 Total energy: -568.069794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.069794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523032 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.456 local terms energy: -134.982631 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -36.478 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: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -571.754025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.836681 (E_RNA) where: Base-Base interactions energy: -440.424 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.667 local terms energy: -131.746418 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -527.692767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824392 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.407 local terms energy: -125.180862 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -501.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.484423 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.191 local terms energy: -132.512839 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -449.221060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.731237 (E_RNA) where: Base-Base interactions energy: -338.004 where: short stacking energy: -137.592 Base-Backbone interact. energy: 1.286 local terms energy: -118.013183 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -658.194146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.194146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.235430 (E_RNA) where: Base-Base interactions energy: -497.532 where: short stacking energy: -188.220 Base-Backbone interact. energy: -0.001 local terms energy: -160.702628 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -650.721862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.721862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.912295 (E_RNA) where: Base-Base interactions energy: -487.376 where: short stacking energy: -189.501 Base-Backbone interact. energy: -0.001 local terms energy: -163.535604 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.051 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -619.374285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.374285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.555783 (E_RNA) where: Base-Base interactions energy: -463.741 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.023 local terms energy: -155.792246 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -584.547992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177006 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.586 local terms energy: -148.515048 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -581.066741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.066741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.496563 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -159.982 Base-Backbone interact. energy: 3.508 local terms energy: -150.983504 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -40.486 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: 40 Temperature: 1.150000 Total energy: -596.779948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591364 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.445 local terms energy: -149.901538 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -579.232914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.221693 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -165.339 Base-Backbone interact. energy: -1.182 local terms energy: -138.335139 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -539.451838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789986 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.186 local terms energy: -123.513560 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -490.548553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.548553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.664412 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.355 local terms energy: -120.094006 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -422.653726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.653726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.852681 (E_RNA) where: Base-Base interactions energy: -325.758 where: short stacking energy: -124.150 Base-Backbone interact. energy: 3.122 local terms energy: -111.217005 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 11.199 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -653.027054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.027054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.227518 (E_RNA) where: Base-Base interactions energy: -491.771 where: short stacking energy: -190.020 Base-Backbone interact. energy: -0.002 local terms energy: -161.454480 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.772 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -640.520248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.520248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.865504 (E_RNA) where: Base-Base interactions energy: -478.160 where: short stacking energy: -184.390 Base-Backbone interact. energy: -0.528 local terms energy: -162.177675 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -46.789 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: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -617.483768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.483768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.601630 (E_RNA) where: Base-Base interactions energy: -463.266 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.002 local terms energy: -154.362502 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -589.656963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.321871 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -158.618 Base-Backbone interact. energy: 0.168 local terms energy: -153.363526 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -574.432190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945526 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -163.563 Base-Backbone interact. energy: 0.650 local terms energy: -136.973086 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -42.021 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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -583.169645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.169645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.407209 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -166.124 Base-Backbone interact. energy: 0.167 local terms energy: -140.695849 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -585.263335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.263335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.745090 (E_RNA) where: Base-Base interactions energy: -449.928 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.884 local terms energy: -136.040126 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -538.755862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.755862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.875960 (E_RNA) where: Base-Base interactions energy: -403.595 where: short stacking energy: -146.935 Base-Backbone interact. energy: -1.126 local terms energy: -135.155246 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 1.120 (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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -505.650862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.650862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.741846 (E_RNA) where: Base-Base interactions energy: -385.919 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.094 local terms energy: -123.728884 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -432.957491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.957491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.296071 (E_RNA) where: Base-Base interactions energy: -326.138 where: short stacking energy: -125.715 Base-Backbone interact. energy: 0.910 local terms energy: -111.067566 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -647.080546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.080546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.304042 (E_RNA) where: Base-Base interactions energy: -493.399 where: short stacking energy: -188.145 Base-Backbone interact. energy: -0.001 local terms energy: -153.904193 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.889 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: 42 Temperature: 0.950000 Total energy: -644.826395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.826395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.048278 (E_RNA) where: Base-Base interactions energy: -482.978 where: short stacking energy: -185.756 Base-Backbone interact. energy: -0.000 local terms energy: -162.345059 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -588.495101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.614134 (E_RNA) where: Base-Base interactions energy: -451.134 where: short stacking energy: -171.428 Base-Backbone interact. energy: 0.483 local terms energy: -137.962352 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -40.291 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -616.630020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.630020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.951641 (E_RNA) where: Base-Base interactions energy: -455.196 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.494 local terms energy: -161.261825 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -42.306 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -601.282276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511895 (E_RNA) where: Base-Base interactions energy: -462.382 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.559 local terms energy: -138.570896 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -43.581 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: 42 Temperature: 1.150000 Total energy: -571.858917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.858917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.539002 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -157.948 Base-Backbone interact. energy: 2.188 local terms energy: -142.916957 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -582.765516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.765516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.275480 (E_RNA) where: Base-Base interactions energy: -441.237 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.910 local terms energy: -141.489619 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -540.998079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.998079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.880403 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -155.970 Base-Backbone interact. energy: 3.067 local terms energy: -143.893003 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -444.466965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.466965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891341 (E_RNA) where: Base-Base interactions energy: -320.145 where: short stacking energy: -116.186 Base-Backbone interact. energy: 1.443 local terms energy: -140.189275 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 14.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -475.259792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.284443 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -142.153 Base-Backbone interact. energy: 0.341 local terms energy: -120.498077 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 8.025 (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: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -653.094048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.094048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.100289 (E_RNA) where: Base-Base interactions energy: -491.690 where: short stacking energy: -182.399 Base-Backbone interact. energy: -0.000 local terms energy: -161.733178 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -644.499132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.499132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.783366 (E_RNA) where: Base-Base interactions energy: -478.571 where: short stacking energy: -182.196 Base-Backbone interact. energy: -0.041 local terms energy: -166.362039 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -590.930020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344543 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.005 local terms energy: -149.250737 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -598.085247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.345875 (E_RNA) where: Base-Base interactions energy: -464.424 where: short stacking energy: -174.987 Base-Backbone interact. energy: -0.127 local terms energy: -133.795032 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -42.138 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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -612.317691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.317691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.442516 (E_RNA) where: Base-Base interactions energy: -455.049 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.002 local terms energy: -159.392170 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -595.077044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210621 (E_RNA) where: Base-Base interactions energy: -447.275 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.937 local terms energy: -147.411325 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -569.462097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062931 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -163.943 Base-Backbone interact. energy: 0.062 local terms energy: -131.927265 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -549.318480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.318480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466239 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -155.662 Base-Backbone interact. energy: 0.518 local terms energy: -126.874725 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -450.289211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.289211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.728560 (E_RNA) where: Base-Base interactions energy: -337.151 where: short stacking energy: -120.362 Base-Backbone interact. energy: -1.598 local terms energy: -122.979271 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 11.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -495.339751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.339751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.378813 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -145.387 Base-Backbone interact. energy: 0.098 local terms energy: -121.416906 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -660.775788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.775788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.829548 (E_RNA) where: Base-Base interactions energy: -496.668 where: short stacking energy: -191.597 Base-Backbone interact. energy: -0.282 local terms energy: -164.538948 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.054 (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: 44 Temperature: 0.950000 Total energy: -646.891686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.891686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.020583 (E_RNA) where: Base-Base interactions energy: -485.223 where: short stacking energy: -181.962 Base-Backbone interact. energy: -0.042 local terms energy: -161.755957 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -600.450125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.450125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.901354 (E_RNA) where: Base-Base interactions energy: -454.537 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.086 local terms energy: -146.278150 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -588.780015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.780015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994992 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -159.048 Base-Backbone interact. energy: 0.750 local terms energy: -144.932697 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -612.980357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.980357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.969712 (E_RNA) where: Base-Base interactions energy: -472.350 where: short stacking energy: -177.210 Base-Backbone interact. energy: -0.008 local terms energy: -142.453542 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.989 (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: 44 Temperature: 1.150000 Total energy: -599.216826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618250 (E_RNA) where: Base-Base interactions energy: -442.865 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.233 local terms energy: -157.685874 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -567.948113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.948113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318006 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -153.919 Base-Backbone interact. energy: 3.310 local terms energy: -143.309177 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -42.716 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: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -559.996688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866836 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.022 local terms energy: -138.363287 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -438.669927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.669927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.548512 (E_RNA) where: Base-Base interactions energy: -317.261 where: short stacking energy: -107.044 Base-Backbone interact. energy: 0.139 local terms energy: -128.427195 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -475.529200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.369051 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -134.275 Base-Backbone interact. energy: 7.074 local terms energy: -130.134615 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -657.452203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.452203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.661942 (E_RNA) where: Base-Base interactions energy: -487.757 where: short stacking energy: -188.260 Base-Backbone interact. energy: -0.001 local terms energy: -171.712507 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -643.761455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.761455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.904460 (E_RNA) where: Base-Base interactions energy: -480.369 where: short stacking energy: -178.220 Base-Backbone interact. energy: -0.001 local terms energy: -164.773725 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -615.497333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.497333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.652771 (E_RNA) where: Base-Base interactions energy: -464.822 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.043 local terms energy: -150.788680 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -43.693 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: 45 Temperature: 1.050000 Total energy: -636.342097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.342097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.618741 (E_RNA) where: Base-Base interactions energy: -482.408 where: short stacking energy: -182.774 Base-Backbone interact. energy: -0.122 local terms energy: -154.088898 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.162 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -559.781177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.781177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.977816 (E_RNA) where: Base-Base interactions energy: -427.855 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.219 local terms energy: -133.904197 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -600.386235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.386235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627607 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.003 local terms energy: -159.848978 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -48.649 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -563.917692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806963 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.820 local terms energy: -128.848683 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -551.553737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925912 (E_RNA) where: Base-Base interactions energy: -411.124 where: short stacking energy: -148.075 Base-Backbone interact. energy: 0.060 local terms energy: -141.862446 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -448.486212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.486212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.427911 (E_RNA) where: Base-Base interactions energy: -345.567 where: short stacking energy: -126.963 Base-Backbone interact. energy: 2.453 local terms energy: -110.313978 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -465.513515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.513515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.429978 (E_RNA) where: Base-Base interactions energy: -352.312 where: short stacking energy: -132.209 Base-Backbone interact. energy: 2.116 local terms energy: -122.088786 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -650.835052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.835052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.958966 (E_RNA) where: Base-Base interactions energy: -483.991 where: short stacking energy: -185.168 Base-Backbone interact. energy: -0.000 local terms energy: -166.967528 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -650.842714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.842714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.182527 (E_RNA) where: Base-Base interactions energy: -486.386 where: short stacking energy: -185.013 Base-Backbone interact. energy: -0.002 local terms energy: -165.015727 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -632.145080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.145080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.690645 (E_RNA) where: Base-Base interactions energy: -478.132 where: short stacking energy: -185.856 Base-Backbone interact. energy: -0.077 local terms energy: -155.267976 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -606.406237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.534923 (E_RNA) where: Base-Base interactions energy: -456.587 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.301 local terms energy: -149.646897 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -43.436 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -612.914141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.914141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.076674 (E_RNA) where: Base-Base interactions energy: -459.695 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.122 local terms energy: -153.258971 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.064 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -581.450563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949451 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -169.745 Base-Backbone interact. energy: 0.581 local terms energy: -146.965643 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -40.535 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -563.141626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.141626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347671 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -158.316 Base-Backbone interact. energy: 1.020 local terms energy: -141.944190 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -556.853579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.566309 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.288 local terms energy: -142.549906 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -483.047152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.047152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.294827 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.061 local terms energy: -122.280763 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -419.300696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.300696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.684426 (E_RNA) where: Base-Base interactions energy: -327.153 where: short stacking energy: -118.334 Base-Backbone interact. energy: 2.485 local terms energy: -104.016567 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -26.551 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: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -648.548132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.548132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.686254 (E_RNA) where: Base-Base interactions energy: -476.153 where: short stacking energy: -181.830 Base-Backbone interact. energy: -0.001 local terms energy: -172.533063 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.439 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: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -646.063907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.063907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.446327 (E_RNA) where: Base-Base interactions energy: -483.512 where: short stacking energy: -189.041 Base-Backbone interact. energy: -0.295 local terms energy: -165.437413 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -637.443773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.443773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.560066 (E_RNA) where: Base-Base interactions energy: -477.167 where: short stacking energy: -183.284 Base-Backbone interact. energy: -0.013 local terms energy: -160.946207 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -620.771114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.771114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.075091 (E_RNA) where: Base-Base interactions energy: -472.909 where: short stacking energy: -180.797 Base-Backbone interact. energy: -0.019 local terms energy: -148.146849 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -47.009 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: 47 Temperature: 1.100000 Total energy: -599.421523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.911250 (E_RNA) where: Base-Base interactions energy: -444.206 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.009 local terms energy: -155.696142 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -576.081524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.081524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812234 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -167.455 Base-Backbone interact. energy: 0.412 local terms energy: -133.557857 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -41.840 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -566.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158758 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -158.949 Base-Backbone interact. energy: 1.163 local terms energy: -135.338296 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -512.787345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.787345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106874 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.059 local terms energy: -128.641511 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -546.075765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511660 (E_RNA) where: Base-Base interactions energy: -424.047 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.015 local terms energy: -122.449113 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -41.360 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -442.611921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.611921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.138813 (E_RNA) where: Base-Base interactions energy: -331.681 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.569 local terms energy: -115.888816 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 5.527 (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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -651.457676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.457676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.506883 (E_RNA) where: Base-Base interactions energy: -482.149 where: short stacking energy: -181.163 Base-Backbone interact. energy: -0.001 local terms energy: -169.356782 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.790 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -649.023108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.023108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.113430 (E_RNA) where: Base-Base interactions energy: -484.351 where: short stacking energy: -184.730 Base-Backbone interact. energy: -0.239 local terms energy: -166.322577 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -633.424785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.424785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.564840 (E_RNA) where: Base-Base interactions energy: -479.311 where: short stacking energy: -179.335 Base-Backbone interact. energy: -0.004 local terms energy: -154.250600 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.309 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -626.070894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.070894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.364709 (E_RNA) where: Base-Base interactions energy: -467.352 where: short stacking energy: -178.249 Base-Backbone interact. energy: -0.301 local terms energy: -159.134264 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -583.878515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.878515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265739 (E_RNA) where: Base-Base interactions energy: -431.484 where: short stacking energy: -161.951 Base-Backbone interact. energy: 0.003 local terms energy: -152.784028 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -603.305985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.610517 (E_RNA) where: Base-Base interactions energy: -449.951 where: short stacking energy: -168.711 Base-Backbone interact. energy: 0.052 local terms energy: -153.711683 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -569.802179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.802179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.724591 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -154.244 Base-Backbone interact. energy: 0.506 local terms energy: -140.933548 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -522.485275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.485275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.641743 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -140.103 Base-Backbone interact. energy: 0.503 local terms energy: -126.875256 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -561.861835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552482 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.001 local terms energy: -138.529438 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.741 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -435.235208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.235208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.349221 (E_RNA) where: Base-Base interactions energy: -334.235 where: short stacking energy: -120.485 Base-Backbone interact. energy: 0.016 local terms energy: -109.130577 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 8.114 (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: 49 Temperature: 0.900000 Total energy: -647.703091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.703091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.184423 (E_RNA) where: Base-Base interactions energy: -481.089 where: short stacking energy: -182.666 Base-Backbone interact. energy: -0.575 local terms energy: -166.520351 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.700 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: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -646.367701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.367701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.770593 (E_RNA) where: Base-Base interactions energy: -477.679 where: short stacking energy: -183.017 Base-Backbone interact. energy: -0.122 local terms energy: -168.969346 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -642.421014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.421014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.658591 (E_RNA) where: Base-Base interactions energy: -481.443 where: short stacking energy: -181.785 Base-Backbone interact. energy: -0.002 local terms energy: -161.213702 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -590.750295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712495 (E_RNA) where: Base-Base interactions energy: -444.572 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.676 local terms energy: -146.464734 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -622.971441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.971441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.129745 (E_RNA) where: Base-Base interactions energy: -464.268 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.669 local terms energy: -158.192881 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -51.248 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -601.431547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.053844 (E_RNA) where: Base-Base interactions energy: -446.934 where: short stacking energy: -176.506 Base-Backbone interact. energy: -0.050 local terms energy: -155.069984 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -43.764 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: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -557.264086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899293 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -156.510 Base-Backbone interact. energy: 1.257 local terms energy: -136.592122 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -551.393203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.393203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.209413 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.232 local terms energy: -116.057302 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -488.018822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.018822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.664583 (E_RNA) where: Base-Base interactions energy: -356.523 where: short stacking energy: -131.700 Base-Backbone interact. energy: 1.741 local terms energy: -138.882565 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 5.646 (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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -430.099012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.099012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.851445 (E_RNA) where: Base-Base interactions energy: -319.393 where: short stacking energy: -117.342 Base-Backbone interact. energy: -0.120 local terms energy: -117.338529 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -648.945490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.945490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.181504 (E_RNA) where: Base-Base interactions energy: -484.148 where: short stacking energy: -183.130 Base-Backbone interact. energy: -0.002 local terms energy: -165.031637 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -52.938 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -640.722344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.722344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.971685 (E_RNA) where: Base-Base interactions energy: -476.283 where: short stacking energy: -180.495 Base-Backbone interact. energy: -0.048 local terms energy: -164.641176 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -600.523667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742788 (E_RNA) where: Base-Base interactions energy: -443.231 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.147 local terms energy: -157.364651 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -624.617784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.617784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.974941 (E_RNA) where: Base-Base interactions energy: -469.133 where: short stacking energy: -177.667 Base-Backbone interact. energy: -0.579 local terms energy: -156.531302 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -603.445590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.026650 (E_RNA) where: Base-Base interactions energy: -465.995 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.403 local terms energy: -137.628510 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -620.593847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.593847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.915805 (E_RNA) where: Base-Base interactions energy: -476.436 where: short stacking energy: -180.912 Base-Backbone interact. energy: -0.295 local terms energy: -144.184163 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -561.896089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.896089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311790 (E_RNA) where: Base-Base interactions energy: -427.857 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.001 local terms energy: -139.453790 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -552.233718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.157841 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -155.582 Base-Backbone interact. energy: 1.434 local terms energy: -134.383459 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -444.015011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.015011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.381250 (E_RNA) where: Base-Base interactions energy: -333.373 where: short stacking energy: -110.660 Base-Backbone interact. energy: 1.599 local terms energy: -115.608133 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -476.116319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.116319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.894617 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -127.827 Base-Backbone interact. energy: -0.045 local terms energy: -126.923785 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -653.519235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.519235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.789504 (E_RNA) where: Base-Base interactions energy: -482.381 where: short stacking energy: -187.400 Base-Backbone interact. energy: -0.493 local terms energy: -170.915070 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -50.240 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: 51 Temperature: 0.950000 Total energy: -646.190217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.190217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.378078 (E_RNA) where: Base-Base interactions energy: -483.145 where: short stacking energy: -187.643 Base-Backbone interact. energy: -0.281 local terms energy: -162.952175 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -603.172085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493485 (E_RNA) where: Base-Base interactions energy: -452.890 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.246 local terms energy: -150.357465 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -627.177692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.177692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.535165 (E_RNA) where: Base-Base interactions energy: -465.851 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.002 local terms energy: -162.447740 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -601.115188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.115188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.449955 (E_RNA) where: Base-Base interactions energy: -456.240 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.058 local terms energy: -145.152249 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -46.533 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -602.221298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454107 (E_RNA) where: Base-Base interactions energy: -458.662 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.002 local terms energy: -144.585305 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.233 (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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -551.127475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445113 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.850 local terms energy: -131.345110 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -556.986596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793234 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.263 local terms energy: -134.656593 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -445.410379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.410379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.345504 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -123.048 Base-Backbone interact. energy: 2.053 local terms energy: -118.931326 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -489.596791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.596791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.342634 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -142.678 Base-Backbone interact. energy: 2.933 local terms energy: -119.767922 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -34.337 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: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -650.058858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.058858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.083471 (E_RNA) where: Base-Base interactions energy: -485.597 where: short stacking energy: -186.336 Base-Backbone interact. energy: -0.001 local terms energy: -165.320142 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -645.099058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.099058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.296133 (E_RNA) where: Base-Base interactions energy: -480.085 where: short stacking energy: -189.607 Base-Backbone interact. energy: -0.075 local terms energy: -165.136743 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -638.497811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.497811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.623659 (E_RNA) where: Base-Base interactions energy: -478.000 where: short stacking energy: -184.131 Base-Backbone interact. energy: -0.000 local terms energy: -160.623417 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.205 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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -595.771851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961428 (E_RNA) where: Base-Base interactions energy: -455.453 where: short stacking energy: -172.714 Base-Backbone interact. energy: 0.076 local terms energy: -140.584475 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -623.779608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.779608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.009546 (E_RNA) where: Base-Base interactions energy: -468.551 where: short stacking energy: -179.861 Base-Backbone interact. energy: -0.217 local terms energy: -155.241466 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.456 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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -599.231953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226245 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.605 local terms energy: -153.639067 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -50.425 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -569.095426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.095426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741248 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -164.287 Base-Backbone interact. energy: 1.817 local terms energy: -133.098498 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -37.718 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: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -535.696430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885561 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.992 local terms energy: -125.847770 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -487.119492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.119492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.922734 (E_RNA) where: Base-Base interactions energy: -366.759 where: short stacking energy: -133.611 Base-Backbone interact. energy: 0.698 local terms energy: -125.861799 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -414.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.241996 (E_RNA) where: Base-Base interactions energy: -310.854 where: short stacking energy: -114.943 Base-Backbone interact. energy: 0.560 local terms energy: -109.947527 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -25.346 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -648.918844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.918844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.184267 (E_RNA) where: Base-Base interactions energy: -483.479 where: short stacking energy: -183.697 Base-Backbone interact. energy: -0.575 local terms energy: -167.574498 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -645.719538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.719538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.926039 (E_RNA) where: Base-Base interactions energy: -482.020 where: short stacking energy: -186.117 Base-Backbone interact. energy: -0.002 local terms energy: -166.610796 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -645.513060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.513060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.610608 (E_RNA) where: Base-Base interactions energy: -481.845 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.425 local terms energy: -163.340794 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -626.355121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.355121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.654814 (E_RNA) where: Base-Base interactions energy: -475.413 where: short stacking energy: -182.069 Base-Backbone interact. energy: -0.239 local terms energy: -151.414882 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -585.376087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896740 (E_RNA) where: Base-Base interactions energy: -434.576 where: short stacking energy: -160.349 Base-Backbone interact. energy: 1.313 local terms energy: -152.633780 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -41.198 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -575.341886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.341886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384919 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -161.028 Base-Backbone interact. energy: 0.347 local terms energy: -138.417049 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -598.109084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.109084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308979 (E_RNA) where: Base-Base interactions energy: -454.352 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.001 local terms energy: -143.956087 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.199 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: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -556.802609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.508027 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -155.092 Base-Backbone interact. energy: 1.431 local terms energy: -141.420041 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -494.841661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.841661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646659 (E_RNA) where: Base-Base interactions energy: -368.783 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.569 local terms energy: -128.294952 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -407.210056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.210056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.273620 (E_RNA) where: Base-Base interactions energy: -300.417 where: short stacking energy: -114.539 Base-Backbone interact. energy: 0.768 local terms energy: -114.625280 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -649.149202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.149202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.284898 (E_RNA) where: Base-Base interactions energy: -487.063 where: short stacking energy: -185.792 Base-Backbone interact. energy: 0.008 local terms energy: -164.065945 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -642.569886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.569886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.675623 (E_RNA) where: Base-Base interactions energy: -481.705 where: short stacking energy: -180.332 Base-Backbone interact. energy: -0.001 local terms energy: -160.969938 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -631.766178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.766178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.013172 (E_RNA) where: Base-Base interactions energy: -469.582 where: short stacking energy: -177.268 Base-Backbone interact. energy: -0.001 local terms energy: -162.430295 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -49.622 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -637.260693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.260693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.476403 (E_RNA) where: Base-Base interactions energy: -470.035 where: short stacking energy: -179.480 Base-Backbone interact. energy: -0.002 local terms energy: -167.439689 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -51.007 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -581.095062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583352 (E_RNA) where: Base-Base interactions energy: -449.914 where: short stacking energy: -170.249 Base-Backbone interact. energy: 1.060 local terms energy: -132.729893 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -41.143 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -582.064521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564322 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.292 local terms energy: -138.223903 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -604.436408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.436408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.584278 (E_RNA) where: Base-Base interactions energy: -461.407 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.206 local terms energy: -142.971611 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -50.498 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: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -531.972201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.972201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.777354 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.218 local terms energy: -127.376287 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -490.770169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.770169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.159158 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -143.896 Base-Backbone interact. energy: 1.797 local terms energy: -126.073062 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 4.389 (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: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -434.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.607956 (E_RNA) where: Base-Base interactions energy: -326.560 where: short stacking energy: -127.683 Base-Backbone interact. energy: 4.753 local terms energy: -120.801171 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -647.946155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.946155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.136472 (E_RNA) where: Base-Base interactions energy: -478.980 where: short stacking energy: -181.342 Base-Backbone interact. energy: -0.001 local terms energy: -169.474442 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -640.294034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.294034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.395671 (E_RNA) where: Base-Base interactions energy: -486.049 where: short stacking energy: -186.442 Base-Backbone interact. energy: -0.001 local terms energy: -154.345927 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.450 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: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -638.295089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.295089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.521509 (E_RNA) where: Base-Base interactions energy: -488.093 where: short stacking energy: -185.324 Base-Backbone interact. energy: -0.580 local terms energy: -150.352122 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.226 (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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -629.869680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.869680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.200419 (E_RNA) where: Base-Base interactions energy: -466.574 where: short stacking energy: -177.080 Base-Backbone interact. energy: 0.386 local terms energy: -165.235608 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -587.909126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325364 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -161.926 Base-Backbone interact. energy: 0.089 local terms energy: -151.668286 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -614.410508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.410508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.580551 (E_RNA) where: Base-Base interactions energy: -464.918 where: short stacking energy: -175.661 Base-Backbone interact. energy: -0.159 local terms energy: -149.503288 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.161 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -573.667743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.667743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090933 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.635 local terms energy: -135.770290 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -530.026962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.026962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.253967 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -147.043 Base-Backbone interact. energy: 4.838 local terms energy: -145.562797 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -491.926663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.926663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450206 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -133.304 Base-Backbone interact. energy: -0.903 local terms energy: -124.616128 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -422.161866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.161866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.886697 (E_RNA) where: Base-Base interactions energy: -327.845 where: short stacking energy: -128.315 Base-Backbone interact. energy: 7.623 local terms energy: -108.664455 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -648.511540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.511540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.976886 (E_RNA) where: Base-Base interactions energy: -479.562 where: short stacking energy: -186.281 Base-Backbone interact. energy: -0.488 local terms energy: -169.147963 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -637.754677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.754677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.833607 (E_RNA) where: Base-Base interactions energy: -470.164 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.002 local terms energy: -167.667243 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -632.071726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.071726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.569916 (E_RNA) where: Base-Base interactions energy: -466.509 where: short stacking energy: -179.954 Base-Backbone interact. energy: -0.167 local terms energy: -167.751641 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -627.768725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.768725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.883200 (E_RNA) where: Base-Base interactions energy: -470.402 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.001 local terms energy: -157.480559 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -620.257814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.257814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.809455 (E_RNA) where: Base-Base interactions energy: -463.547 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.122 local terms energy: -157.140103 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -573.980445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687406 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -165.299 Base-Backbone interact. energy: 1.720 local terms energy: -143.635152 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -563.061686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112671 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -158.082 Base-Backbone interact. energy: 0.712 local terms energy: -139.203591 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -532.761700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.761700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803270 (E_RNA) where: Base-Base interactions energy: -405.740 where: short stacking energy: -143.228 Base-Backbone interact. energy: 1.065 local terms energy: -129.128134 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -36.953 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: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -511.017322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.557045 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -148.851 Base-Backbone interact. energy: 2.081 local terms energy: -120.428867 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -424.704423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.704423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.539105 (E_RNA) where: Base-Base interactions energy: -333.458 where: short stacking energy: -117.859 Base-Backbone interact. energy: 3.733 local terms energy: -100.814778 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -652.557737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.557737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.725846 (E_RNA) where: Base-Base interactions energy: -486.749 where: short stacking energy: -187.775 Base-Backbone interact. energy: -0.280 local terms energy: -166.645841 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -644.385095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.385095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.517982 (E_RNA) where: Base-Base interactions energy: -478.112 where: short stacking energy: -185.681 Base-Backbone interact. energy: -0.177 local terms energy: -166.307894 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -638.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.443123 (E_RNA) where: Base-Base interactions energy: -480.254 where: short stacking energy: -182.551 Base-Backbone interact. energy: -0.002 local terms energy: -158.187346 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -632.057183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.057183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.064851 (E_RNA) where: Base-Base interactions energy: -474.533 where: short stacking energy: -178.696 Base-Backbone interact. energy: -0.280 local terms energy: -157.252678 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.957 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -619.667438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.667438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.707431 (E_RNA) where: Base-Base interactions energy: -477.464 where: short stacking energy: -182.264 Base-Backbone interact. energy: -0.003 local terms energy: -142.240500 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -579.220702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.220702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.742089 (E_RNA) where: Base-Base interactions energy: -439.856 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.106 local terms energy: -139.779963 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -563.295670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655830 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -157.017 Base-Backbone interact. energy: 2.268 local terms energy: -136.527826 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -40.648 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -512.672443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.672443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.767363 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.227 local terms energy: -112.393307 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -528.697011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.697011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222842 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.299 local terms energy: -117.299297 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -36.417 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -415.716900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.716900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.211313 (E_RNA) where: Base-Base interactions energy: -319.951 where: short stacking energy: -118.541 Base-Backbone interact. energy: 0.251 local terms energy: -101.511100 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 5.494 (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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -650.200725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.200725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.362406 (E_RNA) where: Base-Base interactions energy: -481.815 where: short stacking energy: -183.077 Base-Backbone interact. energy: -0.146 local terms energy: -168.401515 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -651.831088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.831088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.957258 (E_RNA) where: Base-Base interactions energy: -484.225 where: short stacking energy: -185.131 Base-Backbone interact. energy: -0.021 local terms energy: -167.711323 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.626 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -639.503781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.503781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.687990 (E_RNA) where: Base-Base interactions energy: -478.536 where: short stacking energy: -180.639 Base-Backbone interact. energy: -0.003 local terms energy: -161.149418 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -631.349424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.349424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.615903 (E_RNA) where: Base-Base interactions energy: -474.362 where: short stacking energy: -180.304 Base-Backbone interact. energy: -0.006 local terms energy: -157.247488 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.544 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -642.652444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.652444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.771880 (E_RNA) where: Base-Base interactions energy: -479.685 where: short stacking energy: -187.676 Base-Backbone interact. energy: -0.404 local terms energy: -162.682897 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -49.301 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: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -561.117031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.117031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655348 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -154.473 Base-Backbone interact. energy: -1.728 local terms energy: -140.066667 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -41.041 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -580.408701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.408701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748100 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.751 local terms energy: -140.456170 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -518.831271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.831271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.779333 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -145.092 Base-Backbone interact. energy: 4.250 local terms energy: -134.172570 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -538.964797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.216342 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -152.279 Base-Backbone interact. energy: -1.168 local terms energy: -126.393864 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -419.717288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.717288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.473440 (E_RNA) where: Base-Base interactions energy: -333.257 where: short stacking energy: -121.784 Base-Backbone interact. energy: -1.218 local terms energy: -92.181700 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -649.320091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.320091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.416057 (E_RNA) where: Base-Base interactions energy: -487.795 where: short stacking energy: -185.204 Base-Backbone interact. energy: -0.001 local terms energy: -161.900114 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -640.112270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.112270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.881947 (E_RNA) where: Base-Base interactions energy: -479.084 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.006 local terms energy: -161.792104 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.682 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: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -641.026462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.026462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.046721 (E_RNA) where: Base-Base interactions energy: -486.382 where: short stacking energy: -186.261 Base-Backbone interact. energy: -0.042 local terms energy: -154.623050 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -48.628 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: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -630.295061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.295061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.488860 (E_RNA) where: Base-Base interactions energy: -476.360 where: short stacking energy: -179.882 Base-Backbone interact. energy: -0.010 local terms energy: -155.235185 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -622.826745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.826745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.347696 (E_RNA) where: Base-Base interactions energy: -468.594 where: short stacking energy: -178.174 Base-Backbone interact. energy: -0.002 local terms energy: -154.751735 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.245 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -589.589960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.589960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892002 (E_RNA) where: Base-Base interactions energy: -449.425 where: short stacking energy: -164.114 Base-Backbone interact. energy: 1.217 local terms energy: -141.683927 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -539.787560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.787560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.303669 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -155.204 Base-Backbone interact. energy: 1.260 local terms energy: -125.860249 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -555.901362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.901362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.088682 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -161.840 Base-Backbone interact. energy: 1.199 local terms energy: -132.129402 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -533.131299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.131299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735403 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.156 local terms energy: -118.701320 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -40.225 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -386.268198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.268198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.910621 (E_RNA) where: Base-Base interactions energy: -290.238 where: short stacking energy: -106.280 Base-Backbone interact. energy: 3.394 local terms energy: -111.243093 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -649.902386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.902386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.136852 (E_RNA) where: Base-Base interactions energy: -479.981 where: short stacking energy: -180.748 Base-Backbone interact. energy: -0.041 local terms energy: -170.987437 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -656.860560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.860560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.942600 (E_RNA) where: Base-Base interactions energy: -488.657 where: short stacking energy: -188.084 Base-Backbone interact. energy: -0.008 local terms energy: -168.278075 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -50.116 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -636.456803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.456803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.570626 (E_RNA) where: Base-Base interactions energy: -481.464 where: short stacking energy: -182.363 Base-Backbone interact. energy: -0.000 local terms energy: -155.106313 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.870 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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -635.205106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.205106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.533985 (E_RNA) where: Base-Base interactions energy: -479.899 where: short stacking energy: -181.815 Base-Backbone interact. energy: -0.366 local terms energy: -156.683528 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -632.492604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.492604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.087896 (E_RNA) where: Base-Base interactions energy: -472.678 where: short stacking energy: -178.709 Base-Backbone interact. energy: -0.239 local terms energy: -160.170450 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -52.081 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -593.930390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.930390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.543954 (E_RNA) where: Base-Base interactions energy: -450.764 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.608 local terms energy: -143.171952 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -547.645006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.645006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544589 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.024 local terms energy: -139.809050 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -37.523 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: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -552.457643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.457643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778932 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.487 local terms energy: -138.069388 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -41.116 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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -547.061763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.061763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611715 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -153.983 Base-Backbone interact. energy: 0.446 local terms energy: -124.832238 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -382.950503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.950503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.189515 (E_RNA) where: Base-Base interactions energy: -284.048 where: short stacking energy: -93.504 Base-Backbone interact. energy: 2.142 local terms energy: -108.283423 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -655.983701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.983701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.574410 (E_RNA) where: Base-Base interactions energy: -489.656 where: short stacking energy: -190.668 Base-Backbone interact. energy: -0.362 local terms energy: -166.556635 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.576 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -649.349974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.349974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.581730 (E_RNA) where: Base-Base interactions energy: -482.604 where: short stacking energy: -187.061 Base-Backbone interact. energy: -0.002 local terms energy: -166.975998 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -637.633204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.633204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.872785 (E_RNA) where: Base-Base interactions energy: -476.913 where: short stacking energy: -183.448 Base-Backbone interact. energy: -0.290 local terms energy: -160.669161 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.100 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -633.766088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.766088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.095321 (E_RNA) where: Base-Base interactions energy: -479.774 where: short stacking energy: -181.307 Base-Backbone interact. energy: -0.002 local terms energy: -154.319211 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -631.674893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.674893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.988989 (E_RNA) where: Base-Base interactions energy: -480.080 where: short stacking energy: -183.852 Base-Backbone interact. energy: -0.165 local terms energy: -151.743662 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -599.855836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.855836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205220 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.035 local terms energy: -154.466498 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -41.292 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -546.772429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.772429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450994 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -150.581 Base-Backbone interact. energy: 1.276 local terms energy: -125.639686 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -540.605612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.605612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937502 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.314 local terms energy: -137.640513 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -554.983008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210738 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -156.014 Base-Backbone interact. energy: 2.967 local terms energy: -133.383124 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -43.878 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -371.747855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.747855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.858073 (E_RNA) where: Base-Base interactions energy: -278.287 where: short stacking energy: -99.181 Base-Backbone interact. energy: 0.415 local terms energy: -104.985913 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 11.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -650.963670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.963670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.390291 (E_RNA) where: Base-Base interactions energy: -478.243 where: short stacking energy: -184.164 Base-Backbone interact. energy: -0.001 local terms energy: -173.145344 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -643.523828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.523828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.856073 (E_RNA) where: Base-Base interactions energy: -475.849 where: short stacking energy: -183.726 Base-Backbone interact. energy: -0.239 local terms energy: -167.768694 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -639.405261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.405261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.853775 (E_RNA) where: Base-Base interactions energy: -474.763 where: short stacking energy: -185.014 Base-Backbone interact. energy: -0.000 local terms energy: -165.090001 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -625.042627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.042627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.305979 (E_RNA) where: Base-Base interactions energy: -476.713 where: short stacking energy: -183.153 Base-Backbone interact. energy: -0.001 local terms energy: -148.592190 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.336 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -640.152038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.152038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.296385 (E_RNA) where: Base-Base interactions energy: -476.887 where: short stacking energy: -187.128 Base-Backbone interact. energy: -0.500 local terms energy: -162.910019 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -588.184005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.598792 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.014 local terms energy: -145.360009 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -559.189870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387093 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.177 local terms energy: -147.677655 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -543.342075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.342075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.552912 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.220 local terms energy: -127.561377 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 2.211 (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: 62 Temperature: 1.300000 Total energy: -547.314494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.314494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715045 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.245 local terms energy: -125.752009 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -40.812 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -402.261852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.261852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.793411 (E_RNA) where: Base-Base interactions energy: -300.157 where: short stacking energy: -102.019 Base-Backbone interact. energy: -0.432 local terms energy: -109.203915 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 7.532 (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: 63 Temperature: 0.900000 Total energy: -652.284021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.284021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.443342 (E_RNA) where: Base-Base interactions energy: -481.113 where: short stacking energy: -185.910 Base-Backbone interact. energy: -0.125 local terms energy: -171.205450 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.187 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -647.012892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.012892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.120005 (E_RNA) where: Base-Base interactions energy: -485.110 where: short stacking energy: -181.148 Base-Backbone interact. energy: -0.009 local terms energy: -162.000879 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -644.706114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.706114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.893336 (E_RNA) where: Base-Base interactions energy: -476.662 where: short stacking energy: -180.687 Base-Backbone interact. energy: -0.001 local terms energy: -168.731428 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -637.543429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.543429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.751338 (E_RNA) where: Base-Base interactions energy: -480.865 where: short stacking energy: -182.576 Base-Backbone interact. energy: -0.589 local terms energy: -156.297535 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.636 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -626.147612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.147612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.559413 (E_RNA) where: Base-Base interactions energy: -479.031 where: short stacking energy: -182.965 Base-Backbone interact. energy: -0.003 local terms energy: -147.525456 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.868 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -590.997924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280305 (E_RNA) where: Base-Base interactions energy: -452.124 where: short stacking energy: -163.831 Base-Backbone interact. energy: 0.574 local terms energy: -139.731077 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -563.782352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923674 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -160.991 Base-Backbone interact. energy: 0.503 local terms energy: -131.259138 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -557.169130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.169130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009986 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -166.251 Base-Backbone interact. energy: -1.212 local terms energy: -127.673415 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -558.321949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.321949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861221 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -160.082 Base-Backbone interact. energy: 5.044 local terms energy: -135.726305 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -42.434 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: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -388.464744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.464744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.014737 (E_RNA) where: Base-Base interactions energy: -285.185 where: short stacking energy: -98.295 Base-Backbone interact. energy: -0.100 local terms energy: -111.730162 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -647.413978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.413978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.473535 (E_RNA) where: Base-Base interactions energy: -480.957 where: short stacking energy: -182.320 Base-Backbone interact. energy: -0.223 local terms energy: -166.293385 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.779 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -643.418963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.418963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.465636 (E_RNA) where: Base-Base interactions energy: -486.274 where: short stacking energy: -186.169 Base-Backbone interact. energy: -0.292 local terms energy: -156.899890 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -639.537328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.537328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.130814 (E_RNA) where: Base-Base interactions energy: -475.447 where: short stacking energy: -186.411 Base-Backbone interact. energy: -0.575 local terms energy: -164.107842 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -630.465589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.465589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.874844 (E_RNA) where: Base-Base interactions energy: -486.235 where: short stacking energy: -188.539 Base-Backbone interact. energy: 0.134 local terms energy: -147.037490 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -625.872614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.872614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.131429 (E_RNA) where: Base-Base interactions energy: -476.247 where: short stacking energy: -181.352 Base-Backbone interact. energy: -0.455 local terms energy: -150.874664 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -601.440010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.440010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.873618 (E_RNA) where: Base-Base interactions energy: -458.975 where: short stacking energy: -168.393 Base-Backbone interact. energy: 2.716 local terms energy: -145.614974 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -576.006791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.006791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519675 (E_RNA) where: Base-Base interactions energy: -442.619 where: short stacking energy: -172.950 Base-Backbone interact. energy: 1.949 local terms energy: -135.849722 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -42.298 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: 64 Temperature: 1.250000 Total energy: -546.577974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.577974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872023 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -156.242 Base-Backbone interact. energy: 2.615 local terms energy: -133.236479 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 2.294 (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: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -554.585894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.585894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122628 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -158.847 Base-Backbone interact. energy: 1.005 local terms energy: -130.045126 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -40.229 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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -384.128722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.128722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.351051 (E_RNA) where: Base-Base interactions energy: -281.380 where: short stacking energy: -101.186 Base-Backbone interact. energy: -0.423 local terms energy: -112.548468 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -653.766021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.766021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.997477 (E_RNA) where: Base-Base interactions energy: -483.427 where: short stacking energy: -183.320 Base-Backbone interact. energy: -0.122 local terms energy: -170.448098 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -647.062144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.062144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.156688 (E_RNA) where: Base-Base interactions energy: -483.744 where: short stacking energy: -181.165 Base-Backbone interact. energy: -0.001 local terms energy: -163.411319 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -635.284892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.284892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.444760 (E_RNA) where: Base-Base interactions energy: -479.940 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.001 local terms energy: -155.503980 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.585 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -649.082846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.082846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.322649 (E_RNA) where: Base-Base interactions energy: -481.808 where: short stacking energy: -184.274 Base-Backbone interact. energy: -0.001 local terms energy: -167.513910 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -619.370235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.370235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.827902 (E_RNA) where: Base-Base interactions energy: -463.179 where: short stacking energy: -175.521 Base-Backbone interact. energy: -0.001 local terms energy: -156.648272 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -594.853847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279166 (E_RNA) where: Base-Base interactions energy: -467.654 where: short stacking energy: -174.651 Base-Backbone interact. energy: 2.488 local terms energy: -130.112473 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -571.918196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.128807 (E_RNA) where: Base-Base interactions energy: -443.155 where: short stacking energy: -168.189 Base-Backbone interact. energy: 1.989 local terms energy: -130.962778 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -38.748 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -558.060167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.060167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.133570 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -154.354 Base-Backbone interact. energy: 0.932 local terms energy: -136.780182 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -543.333197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.333197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722903 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.684 local terms energy: -128.765334 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.419 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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -390.190319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.190319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.994511 (E_RNA) where: Base-Base interactions energy: -309.026 where: short stacking energy: -112.615 Base-Backbone interact. energy: 9.729 local terms energy: -102.697947 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 11.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -653.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.198909 (E_RNA) where: Base-Base interactions energy: -481.757 where: short stacking energy: -186.417 Base-Backbone interact. energy: -0.000 local terms energy: -172.441977 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -640.014796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.014796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.371039 (E_RNA) where: Base-Base interactions energy: -492.998 where: short stacking energy: -188.627 Base-Backbone interact. energy: -0.002 local terms energy: -147.371441 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -632.798647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.798647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.006127 (E_RNA) where: Base-Base interactions energy: -474.600 where: short stacking energy: -180.136 Base-Backbone interact. energy: -0.000 local terms energy: -158.406191 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -634.484379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.484379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.085098 (E_RNA) where: Base-Base interactions energy: -475.396 where: short stacking energy: -182.148 Base-Backbone interact. energy: -0.793 local terms energy: -159.651356 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -602.833212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129201 (E_RNA) where: Base-Base interactions energy: -455.774 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.554 local terms energy: -146.801334 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -618.194041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.194041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.578456 (E_RNA) where: Base-Base interactions energy: -475.364 where: short stacking energy: -183.665 Base-Backbone interact. energy: -0.001 local terms energy: -143.213798 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -559.594298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396632 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -151.556 Base-Backbone interact. energy: 2.108 local terms energy: -143.453865 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -42.658 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -529.909722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.680077 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.020 local terms energy: -135.290570 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -551.361507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539752 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -158.229 Base-Backbone interact. energy: 0.670 local terms energy: -126.500599 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -39.394 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: 66 Temperature: 1.350000 Total energy: -374.323500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.323500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.705676 (E_RNA) where: Base-Base interactions energy: -290.663 where: short stacking energy: -101.677 Base-Backbone interact. energy: 2.069 local terms energy: -101.111684 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 15.382 (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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -657.392467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.392467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.602734 (E_RNA) where: Base-Base interactions energy: -489.526 where: short stacking energy: -188.853 Base-Backbone interact. energy: -0.042 local terms energy: -168.034438 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -642.411627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.411627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.735811 (E_RNA) where: Base-Base interactions energy: -490.872 where: short stacking energy: -193.380 Base-Backbone interact. energy: -0.001 local terms energy: -151.862915 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -653.880716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.880716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.145348 (E_RNA) where: Base-Base interactions energy: -483.776 where: short stacking energy: -184.796 Base-Backbone interact. energy: -0.167 local terms energy: -170.202240 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -52.593 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -604.738755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437821 (E_RNA) where: Base-Base interactions energy: -461.904 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.061 local terms energy: -143.473706 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -627.459102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.459102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.769859 (E_RNA) where: Base-Base interactions energy: -478.810 where: short stacking energy: -179.325 Base-Backbone interact. energy: -0.001 local terms energy: -148.959100 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -614.974484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.079939 (E_RNA) where: Base-Base interactions energy: -477.541 where: short stacking energy: -178.976 Base-Backbone interact. energy: -0.122 local terms energy: -137.416511 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -50.302 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: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -553.390123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.390123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421447 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -155.517 Base-Backbone interact. energy: 0.178 local terms energy: -137.454847 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -540.159079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.159079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.184617 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -151.827 Base-Backbone interact. energy: 2.055 local terms energy: -144.759125 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -550.762934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.762934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.240146 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.052 local terms energy: -129.617314 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -37.883 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -378.912320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.912320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.942354 (E_RNA) where: Base-Base interactions energy: -268.801 where: short stacking energy: -102.272 Base-Backbone interact. energy: 0.538 local terms energy: -122.679203 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -647.020222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.020222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.226212 (E_RNA) where: Base-Base interactions energy: -481.180 where: short stacking energy: -186.813 Base-Backbone interact. energy: -0.000 local terms energy: -166.046164 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -645.725383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.725383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.776013 (E_RNA) where: Base-Base interactions energy: -490.526 where: short stacking energy: -183.174 Base-Backbone interact. energy: -0.001 local terms energy: -155.249121 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.226 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: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -615.827324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.827324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.053167 (E_RNA) where: Base-Base interactions energy: -462.582 where: short stacking energy: -174.961 Base-Backbone interact. energy: 2.518 local terms energy: -155.988814 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -44.703 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -641.749919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.749919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.782629 (E_RNA) where: Base-Base interactions energy: -485.949 where: short stacking energy: -181.149 Base-Backbone interact. energy: -0.002 local terms energy: -155.831736 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.773 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -618.246337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.246337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.759157 (E_RNA) where: Base-Base interactions energy: -464.112 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.003 local terms energy: -154.644456 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.616 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -626.689674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.689674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.032160 (E_RNA) where: Base-Base interactions energy: -464.078 where: short stacking energy: -182.659 Base-Backbone interact. energy: -0.000 local terms energy: -162.953959 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -50.871 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -549.174288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.174288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223560 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -160.684 Base-Backbone interact. energy: 0.682 local terms energy: -131.446984 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -572.771668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299228 (E_RNA) where: Base-Base interactions energy: -446.473 where: short stacking energy: -165.893 Base-Backbone interact. energy: 1.015 local terms energy: -127.840955 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -38.035 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: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -546.982579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.982579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496963 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.147 local terms energy: -118.447956 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -37.166 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -371.598284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.598284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.875351 (E_RNA) where: Base-Base interactions energy: -272.768 where: short stacking energy: -97.956 Base-Backbone interact. energy: 6.157 local terms energy: -116.263893 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 11.277 (S_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: 69 Temperature: 0.900000 Total energy: -652.327530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.327530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.386261 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -186.290 Base-Backbone interact. energy: -0.000 local terms energy: -158.971571 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.864 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: 69 Temperature: 0.950000 Total energy: -640.719877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.719877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.909328 (E_RNA) where: Base-Base interactions energy: -481.202 where: short stacking energy: -181.081 Base-Backbone interact. energy: -0.042 local terms energy: -160.060152 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -620.469046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.469046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.614253 (E_RNA) where: Base-Base interactions energy: -466.699 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.116 local terms energy: -153.799560 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -43.824 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -645.873762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.873762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.151011 (E_RNA) where: Base-Base interactions energy: -478.522 where: short stacking energy: -183.970 Base-Backbone interact. energy: -0.238 local terms energy: -167.390363 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -623.394117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.394117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.622061 (E_RNA) where: Base-Base interactions energy: -468.848 where: short stacking energy: -182.873 Base-Backbone interact. energy: -0.238 local terms energy: -154.535453 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -620.828806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.828806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.992160 (E_RNA) where: Base-Base interactions energy: -465.389 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.281 local terms energy: -155.322799 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -562.351930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.351930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.813098 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -156.905 Base-Backbone interact. energy: 1.307 local terms energy: -136.662926 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -585.049238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.049238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354129 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -163.369 Base-Backbone interact. energy: 0.314 local terms energy: -147.236280 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -41.738 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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -544.543648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.543648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631606 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.231 local terms energy: -120.641148 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -377.860737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.860737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.948195 (E_RNA) where: Base-Base interactions energy: -286.664 where: short stacking energy: -99.376 Base-Backbone interact. energy: -0.222 local terms energy: -108.062141 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 17.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -647.609306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.609306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.803883 (E_RNA) where: Base-Base interactions energy: -485.651 where: short stacking energy: -188.673 Base-Backbone interact. energy: -0.005 local terms energy: -162.148439 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -642.916035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.916035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.028063 (E_RNA) where: Base-Base interactions energy: -474.253 where: short stacking energy: -187.126 Base-Backbone interact. energy: -0.001 local terms energy: -168.773835 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -643.208921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.208921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.632830 (E_RNA) where: Base-Base interactions energy: -472.643 where: short stacking energy: -177.262 Base-Backbone interact. energy: -0.001 local terms energy: -170.988568 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -597.990979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.070442 (E_RNA) where: Base-Base interactions energy: -454.765 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.345 local terms energy: -142.960065 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -42.589 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: 70 Temperature: 1.100000 Total energy: -627.624237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.624237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.970385 (E_RNA) where: Base-Base interactions energy: -463.913 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.042 local terms energy: -164.015522 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -620.165392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.165392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.332776 (E_RNA) where: Base-Base interactions energy: -465.190 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.165 local terms energy: -154.978197 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -574.123042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.123042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519303 (E_RNA) where: Base-Base interactions energy: -445.814 where: short stacking energy: -165.600 Base-Backbone interact. energy: 2.946 local terms energy: -131.650888 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -556.461369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762152 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -160.002 Base-Backbone interact. energy: 0.692 local terms energy: -131.776837 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -545.673424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.673424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.359320 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -156.532 Base-Backbone interact. energy: 3.312 local terms energy: -138.379210 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -39.724 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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -438.143645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.143645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.637351 (E_RNA) where: Base-Base interactions energy: -319.767 where: short stacking energy: -117.389 Base-Backbone interact. energy: 0.048 local terms energy: -127.917828 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -663.468389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.468389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.626626 (E_RNA) where: Base-Base interactions energy: -495.892 where: short stacking energy: -191.722 Base-Backbone interact. energy: -0.001 local terms energy: -167.733635 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -647.044291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.044291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.213484 (E_RNA) where: Base-Base interactions energy: -481.042 where: short stacking energy: -183.835 Base-Backbone interact. energy: -0.044 local terms energy: -166.127899 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.473 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -635.675220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.675220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.802799 (E_RNA) where: Base-Base interactions energy: -477.352 where: short stacking energy: -180.747 Base-Backbone interact. energy: -0.575 local terms energy: -157.971998 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -629.298638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.298638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.426958 (E_RNA) where: Base-Base interactions energy: -467.085 where: short stacking energy: -179.652 Base-Backbone interact. energy: -0.001 local terms energy: -162.340540 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.718 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -592.409258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.409258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811955 (E_RNA) where: Base-Base interactions energy: -459.541 where: short stacking energy: -171.853 Base-Backbone interact. energy: 1.481 local terms energy: -134.752287 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -624.166419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.166419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.435610 (E_RNA) where: Base-Base interactions energy: -466.312 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.043 local terms energy: -158.080775 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.931 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: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -563.973294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.973294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573412 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -153.778 Base-Backbone interact. energy: 1.531 local terms energy: -136.562668 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -555.804635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.804635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246605 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.039 local terms energy: -117.863360 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.870 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: 71 Temperature: 1.300000 Total energy: -533.628047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.628047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.336774 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.021 local terms energy: -127.550209 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -420.241115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.241115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.068492 (E_RNA) where: Base-Base interactions energy: -322.220 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.524 local terms energy: -103.324132 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 5.827 (S_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: 72 Temperature: 0.900000 Total energy: -652.999816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.999816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.138003 (E_RNA) where: Base-Base interactions energy: -482.651 where: short stacking energy: -186.363 Base-Backbone interact. energy: -0.001 local terms energy: -170.486747 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -51.045 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -646.914965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.914965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.309582 (E_RNA) where: Base-Base interactions energy: -478.084 where: short stacking energy: -183.824 Base-Backbone interact. energy: -0.001 local terms energy: -169.225194 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -631.513738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.513738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.715713 (E_RNA) where: Base-Base interactions energy: -478.584 where: short stacking energy: -181.566 Base-Backbone interact. energy: -0.000 local terms energy: -153.131100 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.613 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: 72 Temperature: 1.050000 Total energy: -624.465423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.465423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.529156 (E_RNA) where: Base-Base interactions energy: -477.931 where: short stacking energy: -179.724 Base-Backbone interact. energy: -0.280 local terms energy: -148.472186 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -636.643869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.643869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.087331 (E_RNA) where: Base-Base interactions energy: -474.244 where: short stacking energy: -184.794 Base-Backbone interact. energy: -0.018 local terms energy: -162.825421 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -586.462120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691039 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -164.526 Base-Backbone interact. energy: 0.259 local terms energy: -143.746560 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -563.752453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459760 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -155.979 Base-Backbone interact. energy: 0.092 local terms energy: -137.418554 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -563.581309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138114 (E_RNA) where: Base-Base interactions energy: -442.004 where: short stacking energy: -158.896 Base-Backbone interact. energy: 1.471 local terms energy: -123.604273 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.963 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: 72 Temperature: 1.300000 Total energy: -539.965030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.965030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.961182 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -152.708 Base-Backbone interact. energy: 0.052 local terms energy: -117.168364 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -444.405520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.405520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.883348 (E_RNA) where: Base-Base interactions energy: -338.668 where: short stacking energy: -110.357 Base-Backbone interact. energy: 1.533 local terms energy: -111.748656 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -659.335190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.335190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.475496 (E_RNA) where: Base-Base interactions energy: -490.850 where: short stacking energy: -189.789 Base-Backbone interact. energy: -0.016 local terms energy: -168.608735 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -648.125922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.125922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.651286 (E_RNA) where: Base-Base interactions energy: -489.327 where: short stacking energy: -188.659 Base-Backbone interact. energy: -0.001 local terms energy: -159.324029 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -645.625234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.625234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.056793 (E_RNA) where: Base-Base interactions energy: -485.929 where: short stacking energy: -185.821 Base-Backbone interact. energy: -0.122 local terms energy: -160.005648 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.761 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: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -630.980602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.980602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.245215 (E_RNA) where: Base-Base interactions energy: -476.689 where: short stacking energy: -184.545 Base-Backbone interact. energy: -0.528 local terms energy: -154.028143 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.818 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -614.060414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.060414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.152233 (E_RNA) where: Base-Base interactions energy: -468.721 where: short stacking energy: -179.970 Base-Backbone interact. energy: -0.175 local terms energy: -145.963340 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -582.071314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855417 (E_RNA) where: Base-Base interactions energy: -448.793 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.007 local terms energy: -134.055442 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -39.496 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -571.106292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874163 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -153.371 Base-Backbone interact. energy: 2.234 local terms energy: -141.880978 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -40.149 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -571.322519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747260 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -168.495 Base-Backbone interact. energy: 0.415 local terms energy: -130.238488 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -40.424 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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -544.547255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.547255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.484763 (E_RNA) where: Base-Base interactions energy: -410.735 where: short stacking energy: -147.370 Base-Backbone interact. energy: 0.197 local terms energy: -136.946788 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -437.635135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.635135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.720809 (E_RNA) where: Base-Base interactions energy: -326.586 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.087 local terms energy: -116.048001 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 5.086 (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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -647.676456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.676456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.949978 (E_RNA) where: Base-Base interactions energy: -482.290 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.001 local terms energy: -165.658979 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.150 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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -652.881296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.881296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.043824 (E_RNA) where: Base-Base interactions energy: -482.887 where: short stacking energy: -184.787 Base-Backbone interact. energy: -0.000 local terms energy: -170.156234 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -630.452616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.452616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.562750 (E_RNA) where: Base-Base interactions energy: -476.551 where: short stacking energy: -183.967 Base-Backbone interact. energy: -0.023 local terms energy: -153.988009 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.792 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: 74 Temperature: 1.050000 Total energy: -635.073587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.073587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.412538 (E_RNA) where: Base-Base interactions energy: -474.510 where: short stacking energy: -180.338 Base-Backbone interact. energy: -0.402 local terms energy: -160.500302 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.891 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -598.641359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.027147 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.054 local terms energy: -152.947812 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -605.154020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498245 (E_RNA) where: Base-Base interactions energy: -464.933 where: short stacking energy: -178.518 Base-Backbone interact. energy: -0.280 local terms energy: -140.285421 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.571 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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -577.630702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082901 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.005 local terms energy: -134.746095 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -37.694 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -574.370630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239595 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -159.559 Base-Backbone interact. energy: 0.964 local terms energy: -134.241245 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -39.369 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: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -550.279787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.279787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933054 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -159.723 Base-Backbone interact. energy: 1.437 local terms energy: -128.496398 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -40.659 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -416.591716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.591716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.502778 (E_RNA) where: Base-Base interactions energy: -311.735 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.297 local terms energy: -110.471303 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -652.585443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.585443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.953576 (E_RNA) where: Base-Base interactions energy: -493.172 where: short stacking energy: -192.000 Base-Backbone interact. energy: -0.818 local terms energy: -158.963491 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -650.599830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.599830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.912244 (E_RNA) where: Base-Base interactions energy: -484.783 where: short stacking energy: -182.888 Base-Backbone interact. energy: -0.001 local terms energy: -166.128006 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -630.906853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.906853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.268627 (E_RNA) where: Base-Base interactions energy: -468.338 where: short stacking energy: -179.167 Base-Backbone interact. energy: -0.156 local terms energy: -162.774621 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -46.462 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -644.502534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.502534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.703157 (E_RNA) where: Base-Base interactions energy: -486.556 where: short stacking energy: -184.256 Base-Backbone interact. energy: -0.000 local terms energy: -158.147198 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.345 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -591.951238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411682 (E_RNA) where: Base-Base interactions energy: -448.519 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.164 local terms energy: -143.728365 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -627.611582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.611582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.931987 (E_RNA) where: Base-Base interactions energy: -470.328 where: short stacking energy: -178.198 Base-Backbone interact. energy: -0.125 local terms energy: -157.479180 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -582.851324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697444 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.094 local terms energy: -148.708376 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -40.237 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -546.696592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.859175 (E_RNA) where: Base-Base interactions energy: -416.787 where: short stacking energy: -153.662 Base-Backbone interact. energy: 2.477 local terms energy: -133.549009 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -569.856816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.856816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328158 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.094 local terms energy: -140.174505 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -37.530 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: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -436.120230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.120230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.866756 (E_RNA) where: Base-Base interactions energy: -334.948 where: short stacking energy: -122.741 Base-Backbone interact. energy: 0.413 local terms energy: -112.332048 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 10.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -650.533780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.533780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.652312 (E_RNA) where: Base-Base interactions energy: -477.558 where: short stacking energy: -181.572 Base-Backbone interact. energy: -0.123 local terms energy: -172.970790 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -50.995 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: 76 Temperature: 0.950000 Total energy: -651.980086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.980086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.150255 (E_RNA) where: Base-Base interactions energy: -483.285 where: short stacking energy: -180.053 Base-Backbone interact. energy: -0.000 local terms energy: -168.865052 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -51.150 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -631.338196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.338196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.529754 (E_RNA) where: Base-Base interactions energy: -472.444 where: short stacking energy: -176.690 Base-Backbone interact. energy: -0.001 local terms energy: -159.083853 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.282 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -641.684435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.684435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.895664 (E_RNA) where: Base-Base interactions energy: -478.599 where: short stacking energy: -181.654 Base-Backbone interact. energy: -0.216 local terms energy: -163.080881 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -52.236 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -615.178813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.178813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.296700 (E_RNA) where: Base-Base interactions energy: -474.410 where: short stacking energy: -182.215 Base-Backbone interact. energy: -0.003 local terms energy: -141.381591 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -585.745342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230511 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.022 local terms energy: -136.902359 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -580.133219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413065 (E_RNA) where: Base-Base interactions energy: -443.164 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.320 local terms energy: -136.928986 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -45.878 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: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -569.262372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.824402 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.806 local terms energy: -141.193223 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -555.401857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.945892 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.678 local terms energy: -130.528539 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -40.943 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -405.650939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.650939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.241142 (E_RNA) where: Base-Base interactions energy: -314.006 where: short stacking energy: -114.435 Base-Backbone interact. energy: 1.558 local terms energy: -106.792985 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 13.590 (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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -640.798382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.798382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.962402 (E_RNA) where: Base-Base interactions energy: -479.845 where: short stacking energy: -181.553 Base-Backbone interact. energy: -0.331 local terms energy: -160.786742 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.899 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -648.531744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.531744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.863518 (E_RNA) where: Base-Base interactions energy: -474.718 where: short stacking energy: -186.506 Base-Backbone interact. energy: -0.001 local terms energy: -174.144938 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -642.060302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.060302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.385465 (E_RNA) where: Base-Base interactions energy: -483.382 where: short stacking energy: -185.783 Base-Backbone interact. energy: -0.000 local terms energy: -159.003068 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -633.892855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.892855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.047518 (E_RNA) where: Base-Base interactions energy: -478.801 where: short stacking energy: -181.557 Base-Backbone interact. energy: -0.282 local terms energy: -155.370520 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -631.977644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.977644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.491572 (E_RNA) where: Base-Base interactions energy: -475.160 where: short stacking energy: -185.153 Base-Backbone interact. energy: -0.909 local terms energy: -158.450157 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -598.172971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631126 (E_RNA) where: Base-Base interactions energy: -450.218 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.078 local terms energy: -148.335052 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -590.364688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718081 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -163.881 Base-Backbone interact. energy: 0.794 local terms energy: -143.163558 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -43.555 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: 77 Temperature: 1.250000 Total energy: -567.157537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.157537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251419 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -164.189 Base-Backbone interact. energy: -1.332 local terms energy: -142.663174 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -556.088678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.088678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827292 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.178 local terms energy: -143.721307 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -42.089 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: 77 Temperature: 1.350000 Total energy: -395.988923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.988923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.128172 (E_RNA) where: Base-Base interactions energy: -315.653 where: short stacking energy: -114.879 Base-Backbone interact. energy: -1.368 local terms energy: -91.106921 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -9.670 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 12.139 (S_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: 78 Temperature: 0.900000 Total energy: -656.265628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.265628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.663965 (E_RNA) where: Base-Base interactions energy: -488.348 where: short stacking energy: -189.598 Base-Backbone interact. energy: -0.239 local terms energy: -168.076877 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -641.333092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.333092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.461526 (E_RNA) where: Base-Base interactions energy: -474.803 where: short stacking energy: -183.821 Base-Backbone interact. energy: 0.479 local terms energy: -167.137365 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -632.234052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.234052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.504157 (E_RNA) where: Base-Base interactions energy: -483.669 where: short stacking energy: -189.848 Base-Backbone interact. energy: -0.240 local terms energy: -148.594825 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -629.430974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.430974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.771653 (E_RNA) where: Base-Base interactions energy: -469.342 where: short stacking energy: -178.173 Base-Backbone interact. energy: -0.575 local terms energy: -159.854605 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -47.006 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -627.765677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.765677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.116077 (E_RNA) where: Base-Base interactions energy: -483.542 where: short stacking energy: -184.863 Base-Backbone interact. energy: -0.002 local terms energy: -144.572107 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -593.815975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717412 (E_RNA) where: Base-Base interactions energy: -456.905 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.460 local terms energy: -137.351985 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -39.200 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -581.907105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256699 (E_RNA) where: Base-Base interactions energy: -447.392 where: short stacking energy: -166.010 Base-Backbone interact. energy: 4.197 local terms energy: -139.061597 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -567.007649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.007649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639432 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -154.128 Base-Backbone interact. energy: 2.416 local terms energy: -144.082935 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -552.037117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.037117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.590912 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.490 local terms energy: -136.322066 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -42.584 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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -410.643405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.643405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.095754 (E_RNA) where: Base-Base interactions energy: -309.347 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.328 local terms energy: -111.420898 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -654.802898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.802898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.104859 (E_RNA) where: Base-Base interactions energy: -487.334 where: short stacking energy: -186.355 Base-Backbone interact. energy: -0.000 local terms energy: -167.770314 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -644.068565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.068565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.240844 (E_RNA) where: Base-Base interactions energy: -482.963 where: short stacking energy: -183.308 Base-Backbone interact. energy: -0.045 local terms energy: -161.233559 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -636.327312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.327312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.741096 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -177.312 Base-Backbone interact. energy: -0.733 local terms energy: -163.739670 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -51.725 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -626.351660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.351660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.884096 (E_RNA) where: Base-Base interactions energy: -469.738 where: short stacking energy: -181.495 Base-Backbone interact. energy: -0.002 local terms energy: -157.143461 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -632.709679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.709679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.039940 (E_RNA) where: Base-Base interactions energy: -469.174 where: short stacking energy: -180.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.988910 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -598.529539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990205 (E_RNA) where: Base-Base interactions energy: -451.790 where: short stacking energy: -169.502 Base-Backbone interact. energy: -1.020 local terms energy: -146.180228 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -600.410051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190814 (E_RNA) where: Base-Base interactions energy: -459.205 where: short stacking energy: -168.830 Base-Backbone interact. energy: 0.877 local terms energy: -142.862957 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -560.316787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746143 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -152.139 Base-Backbone interact. energy: 1.035 local terms energy: -137.393149 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -35.683 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -561.663643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411880 (E_RNA) where: Base-Base interactions energy: -418.366 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.013 local terms energy: -144.032606 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -414.632538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.632538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.819667 (E_RNA) where: Base-Base interactions energy: -308.864 where: short stacking energy: -110.918 Base-Backbone interact. energy: -0.646 local terms energy: -113.309851 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 8.187 (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: 80 Temperature: 0.900000 Total energy: -655.518211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.518211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.644585 (E_RNA) where: Base-Base interactions energy: -495.020 where: short stacking energy: -189.292 Base-Backbone interact. energy: -0.239 local terms energy: -160.385768 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -48.035 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -639.370167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.370167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.653906 (E_RNA) where: Base-Base interactions energy: -479.610 where: short stacking energy: -183.140 Base-Backbone interact. energy: -0.157 local terms energy: -159.886803 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -647.613163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.613163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.719999 (E_RNA) where: Base-Base interactions energy: -481.841 where: short stacking energy: -183.165 Base-Backbone interact. energy: -0.047 local terms energy: -165.832053 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.684 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -634.669779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.669779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.860155 (E_RNA) where: Base-Base interactions energy: -481.066 where: short stacking energy: -181.407 Base-Backbone interact. energy: -0.000 local terms energy: -153.794015 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -601.826087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.826087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041463 (E_RNA) where: Base-Base interactions energy: -462.035 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.139 local terms energy: -139.867366 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -619.890983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.890983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.221788 (E_RNA) where: Base-Base interactions energy: -469.508 where: short stacking energy: -179.152 Base-Backbone interact. energy: -0.004 local terms energy: -150.709523 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -596.791941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.791941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324257 (E_RNA) where: Base-Base interactions energy: -452.136 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.099 local terms energy: -145.089431 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -559.282454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.282454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468073 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -162.414 Base-Backbone interact. energy: 4.216 local terms energy: -130.030458 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -555.441329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.441329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.581177 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -159.012 Base-Backbone interact. energy: 5.707 local terms energy: -136.175437 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -427.362970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.362970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.278440 (E_RNA) where: Base-Base interactions energy: -326.854 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.144 local terms energy: -110.281127 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -660.091462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.091462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.199800 (E_RNA) where: Base-Base interactions energy: -493.840 where: short stacking energy: -187.254 Base-Backbone interact. energy: -0.000 local terms energy: -166.359230 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -51.089 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -644.852387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.852387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.913136 (E_RNA) where: Base-Base interactions energy: -477.182 where: short stacking energy: -180.437 Base-Backbone interact. energy: -0.001 local terms energy: -167.730677 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -51.337 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: 81 Temperature: 1.000000 Total energy: -638.291291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.291291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.650259 (E_RNA) where: Base-Base interactions energy: -479.020 where: short stacking energy: -184.081 Base-Backbone interact. energy: -0.003 local terms energy: -159.627347 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -636.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.713385 (E_RNA) where: Base-Base interactions energy: -480.178 where: short stacking energy: -183.668 Base-Backbone interact. energy: -0.000 local terms energy: -156.534829 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.176 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -616.920760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.920760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.050573 (E_RNA) where: Base-Base interactions energy: -465.625 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.008 local terms energy: -151.417569 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -604.336480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921858 (E_RNA) where: Base-Base interactions energy: -458.396 where: short stacking energy: -179.104 Base-Backbone interact. energy: -0.133 local terms energy: -146.392827 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -614.322423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.322423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.370414 (E_RNA) where: Base-Base interactions energy: -460.933 where: short stacking energy: -177.259 Base-Backbone interact. energy: -0.369 local terms energy: -153.069128 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.182 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -559.335081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554111 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.528 local terms energy: -115.717574 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -38.115 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: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -545.389759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.389759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.297423 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -156.816 Base-Backbone interact. energy: 0.685 local terms energy: -126.321442 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -447.697359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.697359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.304323 (E_RNA) where: Base-Base interactions energy: -343.801 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.934 local terms energy: -113.570131 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -656.034425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.034425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.244642 (E_RNA) where: Base-Base interactions energy: -487.295 where: short stacking energy: -182.059 Base-Backbone interact. energy: 0.376 local terms energy: -169.325764 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -646.582896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.582896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.737929 (E_RNA) where: Base-Base interactions energy: -488.563 where: short stacking energy: -187.462 Base-Backbone interact. energy: -0.007 local terms energy: -158.167713 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -632.666389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.666389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.853685 (E_RNA) where: Base-Base interactions energy: -472.824 where: short stacking energy: -181.709 Base-Backbone interact. energy: -0.001 local terms energy: -160.029493 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -45.871 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -633.598683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.598683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.030475 (E_RNA) where: Base-Base interactions energy: -465.699 where: short stacking energy: -180.047 Base-Backbone interact. energy: -0.680 local terms energy: -167.651135 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -613.096199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.096199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.275694 (E_RNA) where: Base-Base interactions energy: -458.779 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.083 local terms energy: -154.413266 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -48.870 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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -592.658148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878606 (E_RNA) where: Base-Base interactions energy: -455.638 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.014 local terms energy: -137.226921 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -44.324 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: 82 Temperature: 1.200000 Total energy: -570.119689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.119689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724970 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.192 local terms energy: -138.595301 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -602.237754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.237754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783931 (E_RNA) where: Base-Base interactions energy: -452.941 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.241 local terms energy: -149.601621 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -557.058653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.058653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695892 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.162 local terms energy: -138.370377 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -451.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.698683 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -124.058 Base-Backbone interact. energy: -0.692 local terms energy: -109.189606 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -650.231823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.231823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.289968 (E_RNA) where: Base-Base interactions energy: -481.306 where: short stacking energy: -183.114 Base-Backbone interact. energy: -0.000 local terms energy: -168.983253 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.148 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: 83 Temperature: 0.950000 Total energy: -654.984330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.984330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.217838 (E_RNA) where: Base-Base interactions energy: -475.850 where: short stacking energy: -183.776 Base-Backbone interact. energy: -0.002 local terms energy: -179.365936 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -637.363763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.698163 (E_RNA) where: Base-Base interactions energy: -472.340 where: short stacking energy: -179.062 Base-Backbone interact. energy: -0.006 local terms energy: -165.351673 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -620.891140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.891140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.227215 (E_RNA) where: Base-Base interactions energy: -461.386 where: short stacking energy: -179.447 Base-Backbone interact. energy: -0.006 local terms energy: -159.835537 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -634.694654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.694654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.796823 (E_RNA) where: Base-Base interactions energy: -478.573 where: short stacking energy: -184.601 Base-Backbone interact. energy: -0.001 local terms energy: -156.223123 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.322 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -581.039301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.039301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392245 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.691 local terms energy: -145.707611 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -604.219318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466548 (E_RNA) where: Base-Base interactions energy: -456.448 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.049 local terms energy: -147.969917 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -45.066 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: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -597.017138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.017138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119344 (E_RNA) where: Base-Base interactions energy: -458.495 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.042 local terms energy: -138.582744 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.557 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: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -553.809236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.809236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.058180 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -159.625 Base-Backbone interact. energy: 0.024 local terms energy: -121.011808 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -7.823 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -41.132 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -480.706396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673087 (E_RNA) where: Base-Base interactions energy: -367.107 where: short stacking energy: -151.775 Base-Backbone interact. energy: 0.254 local terms energy: -124.693881 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -661.560382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.560382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.662089 (E_RNA) where: Base-Base interactions energy: -487.684 where: short stacking energy: -186.814 Base-Backbone interact. energy: -0.001 local terms energy: -173.977191 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -50.865 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -641.837577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.837577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.174315 (E_RNA) where: Base-Base interactions energy: -482.277 where: short stacking energy: -184.000 Base-Backbone interact. energy: -0.006 local terms energy: -159.891663 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.476 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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -625.202441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.202441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.409640 (E_RNA) where: Base-Base interactions energy: -468.795 where: short stacking energy: -177.403 Base-Backbone interact. energy: -0.005 local terms energy: -156.609859 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -631.883377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.883377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.022853 (E_RNA) where: Base-Base interactions energy: -474.512 where: short stacking energy: -180.762 Base-Backbone interact. energy: -0.001 local terms energy: -157.510535 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.442 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -620.113665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.113665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.269030 (E_RNA) where: Base-Base interactions energy: -472.259 where: short stacking energy: -182.504 Base-Backbone interact. energy: -0.001 local terms energy: -148.009879 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -560.156882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.261643 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -157.222 Base-Backbone interact. energy: -1.411 local terms energy: -132.350437 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -617.092973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.092973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.819689 (E_RNA) where: Base-Base interactions energy: -462.196 where: short stacking energy: -183.748 Base-Backbone interact. energy: -0.587 local terms energy: -155.036940 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -611.519792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.925629 (E_RNA) where: Base-Base interactions energy: -452.606 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.042 local terms energy: -159.277769 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -561.944982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.966351 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -159.213 Base-Backbone interact. energy: 0.325 local terms energy: -137.012481 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -467.497090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.497090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.203739 (E_RNA) where: Base-Base interactions energy: -346.371 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.216 local terms energy: -128.162592 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -652.477081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.477081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.825452 (E_RNA) where: Base-Base interactions energy: -493.053 where: short stacking energy: -187.708 Base-Backbone interact. energy: -0.002 local terms energy: -159.770897 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.066 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: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -649.307120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.307120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.373948 (E_RNA) where: Base-Base interactions energy: -485.196 where: short stacking energy: -185.412 Base-Backbone interact. energy: -0.003 local terms energy: -164.174819 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.069 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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -632.535104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.535104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.735793 (E_RNA) where: Base-Base interactions energy: -475.918 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.199 local terms energy: -158.671864 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -635.551184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.551184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.770762 (E_RNA) where: Base-Base interactions energy: -482.382 where: short stacking energy: -183.739 Base-Backbone interact. energy: -0.001 local terms energy: -153.387854 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -47.877 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -626.381084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.381084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.644631 (E_RNA) where: Base-Base interactions energy: -480.280 where: short stacking energy: -184.027 Base-Backbone interact. energy: -0.003 local terms energy: -146.362170 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.990 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: 85 Temperature: 1.150000 Total energy: -622.315653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.315653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.640736 (E_RNA) where: Base-Base interactions energy: -473.957 where: short stacking energy: -184.066 Base-Backbone interact. energy: -0.000 local terms energy: -148.683305 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -47.745 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -569.339408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.339408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564116 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.004 local terms energy: -131.897142 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -612.895408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.895408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.212185 (E_RNA) where: Base-Base interactions energy: -468.522 where: short stacking energy: -183.425 Base-Backbone interact. energy: -0.012 local terms energy: -144.678126 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -547.621848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.621848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.244274 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.633 local terms energy: -130.464928 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.828 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: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -440.353429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.353429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.905199 (E_RNA) where: Base-Base interactions energy: -332.703 where: short stacking energy: -124.608 Base-Backbone interact. energy: -0.552 local terms energy: -115.649894 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -647.917818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.917818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.030420 (E_RNA) where: Base-Base interactions energy: -486.612 where: short stacking energy: -187.807 Base-Backbone interact. energy: -0.238 local terms energy: -161.180442 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -649.668016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.668016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.866976 (E_RNA) where: Base-Base interactions energy: -480.211 where: short stacking energy: -184.604 Base-Backbone interact. energy: -0.135 local terms energy: -169.520839 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.592 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -636.947369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.947369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.107024 (E_RNA) where: Base-Base interactions energy: -470.578 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.358 local terms energy: -166.206093 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -640.972298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.972298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.192666 (E_RNA) where: Base-Base interactions energy: -478.318 where: short stacking energy: -184.608 Base-Backbone interact. energy: -0.001 local terms energy: -164.092781 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -621.151393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.151393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.571579 (E_RNA) where: Base-Base interactions energy: -472.135 where: short stacking energy: -181.628 Base-Backbone interact. energy: -0.176 local terms energy: -149.260495 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -626.172421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.172421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.878845 (E_RNA) where: Base-Base interactions energy: -469.295 where: short stacking energy: -181.708 Base-Backbone interact. energy: -0.043 local terms energy: -157.660903 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -613.554726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.554726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.719623 (E_RNA) where: Base-Base interactions energy: -465.262 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.374 local terms energy: -148.082827 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.872 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: 86 Temperature: 1.250000 Total energy: -554.681750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.938776 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -160.322 Base-Backbone interact. energy: 0.902 local terms energy: -135.022677 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -544.962752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.587145 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -155.868 Base-Backbone interact. energy: 2.868 local terms energy: -137.957658 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -440.260776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.260776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.687390 (E_RNA) where: Base-Base interactions energy: -343.491 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.180 local terms energy: -108.421246 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 11.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -651.018308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.018308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.343376 (E_RNA) where: Base-Base interactions energy: -487.163 where: short stacking energy: -183.197 Base-Backbone interact. energy: -0.000 local terms energy: -164.180118 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -649.472225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.472225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.732914 (E_RNA) where: Base-Base interactions energy: -479.921 where: short stacking energy: -182.370 Base-Backbone interact. energy: -0.004 local terms energy: -169.808357 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -640.154750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.154750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.341970 (E_RNA) where: Base-Base interactions energy: -477.492 where: short stacking energy: -178.965 Base-Backbone interact. energy: -0.001 local terms energy: -162.848784 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -49.551 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -627.664089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.664089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.953927 (E_RNA) where: Base-Base interactions energy: -471.618 where: short stacking energy: -180.194 Base-Backbone interact. energy: -0.219 local terms energy: -156.116572 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -621.379514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.379514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.622777 (E_RNA) where: Base-Base interactions energy: -468.457 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.004 local terms energy: -157.139882 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -621.500749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.500749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.989006 (E_RNA) where: Base-Base interactions energy: -472.912 where: short stacking energy: -183.644 Base-Backbone interact. energy: -0.001 local terms energy: -149.076075 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -614.911501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.911501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.207957 (E_RNA) where: Base-Base interactions energy: -469.776 where: short stacking energy: -179.997 Base-Backbone interact. energy: -0.281 local terms energy: -145.705413 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -561.535855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873718 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -159.127 Base-Backbone interact. energy: 0.963 local terms energy: -145.113915 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -40.205 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: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -561.727432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627791 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -159.114 Base-Backbone interact. energy: 0.453 local terms energy: -137.979797 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -42.059 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: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -450.499070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.499070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.068698 (E_RNA) where: Base-Base interactions energy: -349.595 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.174 local terms energy: -108.300566 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -657.673725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.673725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.736063 (E_RNA) where: Base-Base interactions energy: -489.934 where: short stacking energy: -186.310 Base-Backbone interact. energy: -0.001 local terms energy: -167.801469 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -51.992 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: 88 Temperature: 0.950000 Total energy: -649.336874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.336874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.527028 (E_RNA) where: Base-Base interactions energy: -488.612 where: short stacking energy: -188.451 Base-Backbone interact. energy: -0.000 local terms energy: -160.914759 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -48.534 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: 88 Temperature: 1.000000 Total energy: -625.158810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.158810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.523191 (E_RNA) where: Base-Base interactions energy: -470.320 where: short stacking energy: -178.627 Base-Backbone interact. energy: -0.001 local terms energy: -155.202896 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -629.882188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.882188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.027267 (E_RNA) where: Base-Base interactions energy: -473.861 where: short stacking energy: -179.640 Base-Backbone interact. energy: -0.412 local terms energy: -155.754195 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.987 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -628.775127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.775127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.088842 (E_RNA) where: Base-Base interactions energy: -465.267 where: short stacking energy: -177.911 Base-Backbone interact. energy: -0.001 local terms energy: -163.821023 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -625.144213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.144213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.325169 (E_RNA) where: Base-Base interactions energy: -465.886 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.004 local terms energy: -162.488497 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -605.317196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.317196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664497 (E_RNA) where: Base-Base interactions energy: -464.958 where: short stacking energy: -174.415 Base-Backbone interact. energy: -0.003 local terms energy: -142.344767 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -545.995216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.995216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.740346 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -144.884 Base-Backbone interact. energy: 0.993 local terms energy: -138.986984 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -37.245 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -559.141420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.996149 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -161.410 Base-Backbone interact. energy: 2.280 local terms energy: -135.210899 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -484.820013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.860815 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.059 local terms energy: -111.559246 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -655.731018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.731018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.828108 (E_RNA) where: Base-Base interactions energy: -490.365 where: short stacking energy: -188.529 Base-Backbone interact. energy: -0.604 local terms energy: -164.859816 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.929 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -648.029571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.029571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.546874 (E_RNA) where: Base-Base interactions energy: -478.915 where: short stacking energy: -186.231 Base-Backbone interact. energy: -0.000 local terms energy: -169.631224 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -50.001 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: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -635.935461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.935461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.136194 (E_RNA) where: Base-Base interactions energy: -481.631 where: short stacking energy: -182.758 Base-Backbone interact. energy: -0.402 local terms energy: -154.102872 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -646.090609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.090609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.297842 (E_RNA) where: Base-Base interactions energy: -479.107 where: short stacking energy: -185.827 Base-Backbone interact. energy: -0.000 local terms energy: -167.190350 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.645 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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -628.118861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.118861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.242389 (E_RNA) where: Base-Base interactions energy: -480.626 where: short stacking energy: -185.865 Base-Backbone interact. energy: -0.283 local terms energy: -147.333792 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -609.299851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.591491 (E_RNA) where: Base-Base interactions energy: -457.713 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.043 local terms energy: -153.121127 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -607.737973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.737973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.040070 (E_RNA) where: Base-Base interactions energy: -466.876 where: short stacking energy: -182.098 Base-Backbone interact. energy: -0.451 local terms energy: -140.926317 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -566.599745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.599745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309933 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.998 local terms energy: -135.038992 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -37.606 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: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -547.584843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.584843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130733 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -156.933 Base-Backbone interact. energy: 5.180 local terms energy: -129.595152 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.318 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -534.720380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.720380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671039 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.129 local terms energy: -125.807241 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -650.748143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.748143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.091232 (E_RNA) where: Base-Base interactions energy: -481.562 where: short stacking energy: -188.038 Base-Backbone interact. energy: -0.576 local terms energy: -168.953191 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -652.330182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.330182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.565094 (E_RNA) where: Base-Base interactions energy: -490.089 where: short stacking energy: -187.485 Base-Backbone interact. energy: -0.279 local terms energy: -162.196480 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -49.476 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: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -635.940642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.940642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.046254 (E_RNA) where: Base-Base interactions energy: -476.805 where: short stacking energy: -182.369 Base-Backbone interact. energy: -0.082 local terms energy: -159.159855 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -637.372892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.372892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.652016 (E_RNA) where: Base-Base interactions energy: -476.885 where: short stacking energy: -181.914 Base-Backbone interact. energy: -0.001 local terms energy: -160.765481 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -52.062 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -624.485408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.485408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.834791 (E_RNA) where: Base-Base interactions energy: -471.457 where: short stacking energy: -177.925 Base-Backbone interact. energy: -0.000 local terms energy: -153.377204 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.741 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -617.511506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.511506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.751037 (E_RNA) where: Base-Base interactions energy: -464.953 where: short stacking energy: -177.746 Base-Backbone interact. energy: -0.000 local terms energy: -152.797530 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -49.382 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -614.785933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.785933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.986406 (E_RNA) where: Base-Base interactions energy: -465.481 where: short stacking energy: -180.271 Base-Backbone interact. energy: -0.156 local terms energy: -149.349136 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.598 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -565.296341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.296341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589374 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -161.309 Base-Backbone interact. energy: 2.395 local terms energy: -124.619745 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -37.543 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: 90 Temperature: 1.300000 Total energy: -531.310234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.310234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.493702 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.304 local terms energy: -129.104891 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -535.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643752 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.480 local terms energy: -132.750390 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -41.464 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: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -660.426645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.426645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.636907 (E_RNA) where: Base-Base interactions energy: -491.039 where: short stacking energy: -186.101 Base-Backbone interact. energy: -0.001 local terms energy: -169.597066 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -644.974466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.974466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.281478 (E_RNA) where: Base-Base interactions energy: -483.095 where: short stacking energy: -186.898 Base-Backbone interact. energy: -0.123 local terms energy: -162.064122 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -639.724864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.724864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.159415 (E_RNA) where: Base-Base interactions energy: -483.417 where: short stacking energy: -184.911 Base-Backbone interact. energy: -0.157 local terms energy: -156.586146 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -633.906163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.906163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.045325 (E_RNA) where: Base-Base interactions energy: -475.753 where: short stacking energy: -181.717 Base-Backbone interact. energy: -0.001 local terms energy: -158.290865 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -631.208158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.208158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.515575 (E_RNA) where: Base-Base interactions energy: -474.465 where: short stacking energy: -183.638 Base-Backbone interact. energy: -0.000 local terms energy: -159.453450 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -621.622921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.622921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.123636 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -183.859 Base-Backbone interact. energy: -0.002 local terms energy: -158.986418 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -52.213 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: 91 Temperature: 1.200000 Total energy: -617.696403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.696403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.207473 (E_RNA) where: Base-Base interactions energy: -470.802 where: short stacking energy: -179.639 Base-Backbone interact. energy: -0.124 local terms energy: -147.281674 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -546.108368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.108368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.521521 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.508 local terms energy: -135.845066 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -39.022 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: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -516.952871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.952871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.639737 (E_RNA) where: Base-Base interactions energy: -398.999 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.373 local terms energy: -119.268524 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -523.556680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.556680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.404742 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -145.594 Base-Backbone interact. energy: 2.252 local terms energy: -130.129693 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -647.614760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.614760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.943662 (E_RNA) where: Base-Base interactions energy: -478.702 where: short stacking energy: -182.185 Base-Backbone interact. energy: -0.281 local terms energy: -168.960310 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.509 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -648.704588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.704588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.917533 (E_RNA) where: Base-Base interactions energy: -483.910 where: short stacking energy: -181.944 Base-Backbone interact. energy: -0.001 local terms energy: -165.006913 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -637.967893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.967893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.348403 (E_RNA) where: Base-Base interactions energy: -478.259 where: short stacking energy: -183.307 Base-Backbone interact. energy: -0.239 local terms energy: -159.851006 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -628.323920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.323920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.505642 (E_RNA) where: Base-Base interactions energy: -473.039 where: short stacking energy: -181.678 Base-Backbone interact. energy: -0.003 local terms energy: -155.463766 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.243 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: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -629.934570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.934570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.065512 (E_RNA) where: Base-Base interactions energy: -470.178 where: short stacking energy: -180.903 Base-Backbone interact. energy: -0.009 local terms energy: -159.878657 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.665 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -614.397632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.397632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.858604 (E_RNA) where: Base-Base interactions energy: -459.393 where: short stacking energy: -178.249 Base-Backbone interact. energy: -1.430 local terms energy: -154.036230 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -620.197403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.197403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.499389 (E_RNA) where: Base-Base interactions energy: -474.691 where: short stacking energy: -179.724 Base-Backbone interact. energy: -0.000 local terms energy: -145.808157 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -559.202382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.202382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928189 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -158.480 Base-Backbone interact. energy: -1.169 local terms energy: -131.423852 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -544.584113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.584113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.839034 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.232 local terms energy: -128.071663 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -40.516 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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -554.478324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.037905 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.046 local terms energy: -127.371129 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -649.193022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.193022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.330971 (E_RNA) where: Base-Base interactions energy: -489.570 where: short stacking energy: -186.627 Base-Backbone interact. energy: -0.001 local terms energy: -161.667073 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -649.312182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.312182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.482583 (E_RNA) where: Base-Base interactions energy: -489.010 where: short stacking energy: -189.258 Base-Backbone interact. energy: -0.003 local terms energy: -160.470299 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -48.376 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: 93 Temperature: 1.000000 Total energy: -627.036409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.036409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.264911 (E_RNA) where: Base-Base interactions energy: -474.656 where: short stacking energy: -182.524 Base-Backbone interact. energy: -0.001 local terms energy: -152.607326 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -629.219769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.219769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.260226 (E_RNA) where: Base-Base interactions energy: -482.327 where: short stacking energy: -179.901 Base-Backbone interact. energy: -0.041 local terms energy: -146.891791 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -49.796 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -626.751390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.751390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.079583 (E_RNA) where: Base-Base interactions energy: -473.046 where: short stacking energy: -177.938 Base-Backbone interact. energy: -0.001 local terms energy: -154.032835 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -619.121999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.121999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.172534 (E_RNA) where: Base-Base interactions energy: -469.661 where: short stacking energy: -177.922 Base-Backbone interact. energy: -0.000 local terms energy: -149.511598 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -50.526 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -611.322783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913830 (E_RNA) where: Base-Base interactions energy: -467.366 where: short stacking energy: -179.520 Base-Backbone interact. energy: -0.002 local terms energy: -145.383832 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -558.245140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.245140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.264221 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.343 local terms energy: -137.968349 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -541.386698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.386698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.969794 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -160.379 Base-Backbone interact. energy: 6.678 local terms energy: -117.846177 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -40.354 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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -574.810228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.146013 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.974 local terms energy: -137.971039 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -655.834086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.834086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.363687 (E_RNA) where: Base-Base interactions energy: -487.223 where: short stacking energy: -187.349 Base-Backbone interact. energy: -0.041 local terms energy: -169.099586 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -52.503 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: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -649.583820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.583820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.691250 (E_RNA) where: Base-Base interactions energy: -489.659 where: short stacking energy: -185.715 Base-Backbone interact. energy: -0.000 local terms energy: -161.979776 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -631.865044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.865044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.132739 (E_RNA) where: Base-Base interactions energy: -470.938 where: short stacking energy: -184.664 Base-Backbone interact. energy: -0.006 local terms energy: -161.188130 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -627.080639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.080639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.166250 (E_RNA) where: Base-Base interactions energy: -473.063 where: short stacking energy: -178.995 Base-Backbone interact. energy: -0.211 local terms energy: -153.892278 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -626.968843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.968843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.401763 (E_RNA) where: Base-Base interactions energy: -472.482 where: short stacking energy: -181.734 Base-Backbone interact. energy: -0.000 local terms energy: -154.918979 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.829 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -614.139854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.139854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766213 (E_RNA) where: Base-Base interactions energy: -467.544 where: short stacking energy: -178.793 Base-Backbone interact. energy: -0.280 local terms energy: -146.942086 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -46.460 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -607.115052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.115052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.519015 (E_RNA) where: Base-Base interactions energy: -454.809 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.589 local terms energy: -152.121450 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -583.316119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848516 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -170.472 Base-Backbone interact. energy: 6.287 local terms energy: -152.070358 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -581.169600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.169600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.264077 (E_RNA) where: Base-Base interactions energy: -459.165 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.001 local terms energy: -122.098535 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -45.208 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: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -525.367399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.367399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761070 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -151.531 Base-Backbone interact. energy: 4.008 local terms energy: -125.692932 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -39.626 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: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -660.684258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.684258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.808022 (E_RNA) where: Base-Base interactions energy: -492.233 where: short stacking energy: -188.023 Base-Backbone interact. energy: -0.001 local terms energy: -168.574120 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -641.088169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.088169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.282501 (E_RNA) where: Base-Base interactions energy: -474.777 where: short stacking energy: -184.672 Base-Backbone interact. energy: -0.321 local terms energy: -166.184322 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.377 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -641.007398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.007398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.102940 (E_RNA) where: Base-Base interactions energy: -484.358 where: short stacking energy: -187.008 Base-Backbone interact. energy: -0.005 local terms energy: -156.740135 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.928 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -630.916053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.916053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.112962 (E_RNA) where: Base-Base interactions energy: -473.916 where: short stacking energy: -178.875 Base-Backbone interact. energy: -0.001 local terms energy: -157.196011 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.719 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -617.288917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.288917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.477552 (E_RNA) where: Base-Base interactions energy: -467.400 where: short stacking energy: -181.569 Base-Backbone interact. energy: -0.001 local terms energy: -150.077053 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.432 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -623.698686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.698686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.111783 (E_RNA) where: Base-Base interactions energy: -465.813 where: short stacking energy: -181.747 Base-Backbone interact. energy: -0.000 local terms energy: -158.298733 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.167 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -599.607818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.607818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755633 (E_RNA) where: Base-Base interactions energy: -451.785 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.043 local terms energy: -147.927791 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.488 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: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -581.277356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430138 (E_RNA) where: Base-Base interactions energy: -452.727 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.217 local terms energy: -128.486667 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.441 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -555.487820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193654 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -158.961 Base-Backbone interact. energy: 1.051 local terms energy: -135.894484 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -541.164286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.164286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.414905 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -152.307 Base-Backbone interact. energy: 2.559 local terms energy: -130.280253 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -40.046 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: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -656.817900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.817900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.932012 (E_RNA) where: Base-Base interactions energy: -492.222 where: short stacking energy: -188.634 Base-Backbone interact. energy: -0.241 local terms energy: -164.469616 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -51.001 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: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -649.753059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.753059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.870107 (E_RNA) where: Base-Base interactions energy: -481.329 where: short stacking energy: -184.341 Base-Backbone interact. energy: -0.122 local terms energy: -168.418838 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.307 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -641.139110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.139110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.427271 (E_RNA) where: Base-Base interactions energy: -485.603 where: short stacking energy: -186.627 Base-Backbone interact. energy: -0.281 local terms energy: -155.543162 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -629.932850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.932850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.723531 (E_RNA) where: Base-Base interactions energy: -477.388 where: short stacking energy: -182.365 Base-Backbone interact. energy: -0.000 local terms energy: -153.334904 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -623.797419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.797419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.075887 (E_RNA) where: Base-Base interactions energy: -463.751 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.369 local terms energy: -160.301110 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -631.914914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.914914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.450315 (E_RNA) where: Base-Base interactions energy: -481.091 where: short stacking energy: -182.864 Base-Backbone interact. energy: -0.041 local terms energy: -151.317681 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -603.133633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.133633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298440 (E_RNA) where: Base-Base interactions energy: -464.886 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.286 local terms energy: -139.818946 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -589.368049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593183 (E_RNA) where: Base-Base interactions energy: -452.505 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.006 local terms energy: -137.081516 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -46.268 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -565.885002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.871593 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.234 local terms energy: -133.364028 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -533.549374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.549374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.764883 (E_RNA) where: Base-Base interactions energy: -412.135 where: short stacking energy: -160.311 Base-Backbone interact. energy: 2.850 local terms energy: -126.479740 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -658.618325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.618325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.653018 (E_RNA) where: Base-Base interactions energy: -490.261 where: short stacking energy: -188.601 Base-Backbone interact. energy: -0.044 local terms energy: -168.348358 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -50.621 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -650.557145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.557145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.635958 (E_RNA) where: Base-Base interactions energy: -485.680 where: short stacking energy: -188.162 Base-Backbone interact. energy: -0.123 local terms energy: -164.983907 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -640.064071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.064071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.114355 (E_RNA) where: Base-Base interactions energy: -475.297 where: short stacking energy: -176.462 Base-Backbone interact. energy: -0.008 local terms energy: -164.808867 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -633.346602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.346602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.423741 (E_RNA) where: Base-Base interactions energy: -478.930 where: short stacking energy: -179.176 Base-Backbone interact. energy: -0.012 local terms energy: -154.481744 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.310 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -623.493964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.493964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.709061 (E_RNA) where: Base-Base interactions energy: -471.700 where: short stacking energy: -182.046 Base-Backbone interact. energy: -0.571 local terms energy: -151.437651 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -609.713082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.713082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131017 (E_RNA) where: Base-Base interactions energy: -463.533 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.088 local terms energy: -147.790623 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -603.435443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742944 (E_RNA) where: Base-Base interactions energy: -459.478 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.041 local terms energy: -144.223950 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.399 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -597.806087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388693 (E_RNA) where: Base-Base interactions energy: -455.470 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.001 local terms energy: -142.917344 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -567.169549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616142 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.466 local terms energy: -143.141418 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -42.299 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: 97 Temperature: 1.350000 Total energy: -541.672607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.672607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.261438 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.222 local terms energy: -129.875826 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -655.514200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.514200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.633017 (E_RNA) where: Base-Base interactions energy: -489.810 where: short stacking energy: -189.923 Base-Backbone interact. energy: -0.123 local terms energy: -165.700456 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -52.438 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -644.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.055812 (E_RNA) where: Base-Base interactions energy: -476.697 where: short stacking energy: -183.811 Base-Backbone interact. energy: -0.001 local terms energy: -169.422645 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -633.559326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.559326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.639632 (E_RNA) where: Base-Base interactions energy: -485.500 where: short stacking energy: -187.999 Base-Backbone interact. energy: -0.002 local terms energy: -148.138263 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -629.519561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.519561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.831193 (E_RNA) where: Base-Base interactions energy: -475.722 where: short stacking energy: -181.262 Base-Backbone interact. energy: -0.001 local terms energy: -154.107894 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.562 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -628.139980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.139980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.555633 (E_RNA) where: Base-Base interactions energy: -465.054 where: short stacking energy: -180.579 Base-Backbone interact. energy: -0.138 local terms energy: -163.490628 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -633.538977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.538977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.802211 (E_RNA) where: Base-Base interactions energy: -471.202 where: short stacking energy: -180.734 Base-Backbone interact. energy: -0.000 local terms energy: -162.599924 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.571 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -610.307935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.307935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.512527 (E_RNA) where: Base-Base interactions energy: -460.002 where: short stacking energy: -176.171 Base-Backbone interact. energy: -0.754 local terms energy: -149.756979 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -600.704422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043184 (E_RNA) where: Base-Base interactions energy: -451.946 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.004 local terms energy: -150.030862 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -564.401450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341061 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -160.039 Base-Backbone interact. energy: 0.397 local terms energy: -141.842692 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -39.344 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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -529.898902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.898902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820757 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -147.631 Base-Backbone interact. energy: 1.344 local terms energy: -127.899489 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -656.793500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.793500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.854631 (E_RNA) where: Base-Base interactions energy: -490.401 where: short stacking energy: -189.622 Base-Backbone interact. energy: -0.001 local terms energy: -166.452950 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -51.186 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -645.951415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.951415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.303554 (E_RNA) where: Base-Base interactions energy: -488.474 where: short stacking energy: -186.930 Base-Backbone interact. energy: -0.000 local terms energy: -158.496239 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -636.117845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.117845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.604431 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -184.703 Base-Backbone interact. energy: -0.000 local terms energy: -164.497745 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -47.391 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -636.961316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.961316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.241431 (E_RNA) where: Base-Base interactions energy: -486.501 where: short stacking energy: -188.467 Base-Backbone interact. energy: -0.001 local terms energy: -151.713653 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -631.897753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.897753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.378103 (E_RNA) where: Base-Base interactions energy: -479.985 where: short stacking energy: -184.662 Base-Backbone interact. energy: -0.001 local terms energy: -152.392198 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -622.722349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.722349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.135494 (E_RNA) where: Base-Base interactions energy: -470.789 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.001 local terms energy: -152.345978 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.318 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -609.693238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.693238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.120504 (E_RNA) where: Base-Base interactions energy: -464.555 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.148 local terms energy: -145.417232 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.576 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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -600.968746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.968746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116699 (E_RNA) where: Base-Base interactions energy: -465.610 where: short stacking energy: -176.564 Base-Backbone interact. energy: -0.122 local terms energy: -135.384737 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -48.533 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: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -536.572374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.572374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.127802 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -153.318 Base-Backbone interact. energy: 0.203 local terms energy: -136.430557 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -537.484301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.484301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.585592 (E_RNA) where: Base-Base interactions energy: -402.051 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.207 local terms energy: -136.327788 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.101 (S_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: 100 Temperature: 0.900000 Total energy: -650.528743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.528743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.019723 (E_RNA) where: Base-Base interactions energy: -480.700 where: short stacking energy: -184.855 Base-Backbone interact. energy: -0.001 local terms energy: -170.318513 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -650.521149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.521149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.175069 (E_RNA) where: Base-Base interactions energy: -482.525 where: short stacking energy: -189.901 Base-Backbone interact. energy: -0.005 local terms energy: -168.645902 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -632.251585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.251585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.641465 (E_RNA) where: Base-Base interactions energy: -472.592 where: short stacking energy: -178.792 Base-Backbone interact. energy: 1.717 local terms energy: -162.475878 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -624.530543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.530543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.851835 (E_RNA) where: Base-Base interactions energy: -463.768 where: short stacking energy: -176.222 Base-Backbone interact. energy: -0.576 local terms energy: -160.507678 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -621.271810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.271810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.647774 (E_RNA) where: Base-Base interactions energy: -466.370 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.280 local terms energy: -154.997683 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -623.163755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.163755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.623097 (E_RNA) where: Base-Base interactions energy: -472.474 where: short stacking energy: -181.303 Base-Backbone interact. energy: -0.000 local terms energy: -151.148770 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -631.022016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.022016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243303 (E_RNA) where: Base-Base interactions energy: -468.582 where: short stacking energy: -176.244 Base-Backbone interact. energy: -0.000 local terms energy: -162.660673 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.331 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -606.144011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341347 (E_RNA) where: Base-Base interactions energy: -465.153 where: short stacking energy: -181.093 Base-Backbone interact. energy: -0.004 local terms energy: -141.184750 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -558.868317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347432 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -157.973 Base-Backbone interact. energy: -1.396 local terms energy: -138.716331 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -549.182835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020575 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -162.601 Base-Backbone interact. energy: -1.074 local terms energy: -126.582504 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -659.233926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.414455 (E_RNA) where: Base-Base interactions energy: -487.072 where: short stacking energy: -182.308 Base-Backbone interact. energy: -0.239 local terms energy: -172.103801 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -51.258 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -645.245972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.245972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.375714 (E_RNA) where: Base-Base interactions energy: -479.420 where: short stacking energy: -181.015 Base-Backbone interact. energy: -0.001 local terms energy: -165.954312 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -634.439821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.439821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.605052 (E_RNA) where: Base-Base interactions energy: -466.514 where: short stacking energy: -177.870 Base-Backbone interact. energy: -0.587 local terms energy: -168.188546 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -630.502451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.502451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.657507 (E_RNA) where: Base-Base interactions energy: -470.341 where: short stacking energy: -186.250 Base-Backbone interact. energy: -0.000 local terms energy: -161.320276 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -626.796388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.796388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.940164 (E_RNA) where: Base-Base interactions energy: -468.842 where: short stacking energy: -179.748 Base-Backbone interact. energy: -0.075 local terms energy: -158.275446 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -632.842389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.842389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.283978 (E_RNA) where: Base-Base interactions energy: -471.020 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.003 local terms energy: -162.260920 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.209 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -606.379536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.379536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.814982 (E_RNA) where: Base-Base interactions energy: -460.112 where: short stacking energy: -179.357 Base-Backbone interact. energy: -0.001 local terms energy: -146.701915 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.843 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: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -574.713965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.713965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.467566 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -162.627 Base-Backbone interact. energy: 2.263 local terms energy: -146.574458 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -601.814938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.814938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020679 (E_RNA) where: Base-Base interactions energy: -461.990 where: short stacking energy: -177.890 Base-Backbone interact. energy: -0.507 local terms energy: -139.523288 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -49.618 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: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -542.230472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.230472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.709382 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.119 local terms energy: -126.816173 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -39.553 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: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -648.955078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.955078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.125794 (E_RNA) where: Base-Base interactions energy: -491.043 where: short stacking energy: -187.691 Base-Backbone interact. energy: -0.163 local terms energy: -157.919630 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -51.602 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -654.976747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.976747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.073652 (E_RNA) where: Base-Base interactions energy: -493.309 where: short stacking energy: -189.882 Base-Backbone interact. energy: -0.002 local terms energy: -161.762686 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -49.212 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -642.004805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.004805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.099316 (E_RNA) where: Base-Base interactions energy: -483.410 where: short stacking energy: -183.672 Base-Backbone interact. energy: -0.184 local terms energy: -158.504522 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.813 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -615.277718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.277718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.653302 (E_RNA) where: Base-Base interactions energy: -460.323 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.075 local terms energy: -156.508389 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -626.820112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.820112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.204583 (E_RNA) where: Base-Base interactions energy: -473.046 where: short stacking energy: -182.375 Base-Backbone interact. energy: -0.293 local terms energy: -153.865871 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -616.707593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.707593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.017958 (E_RNA) where: Base-Base interactions energy: -462.234 where: short stacking energy: -177.975 Base-Backbone interact. energy: -0.589 local terms energy: -154.195083 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -566.843238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812894 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -160.347 Base-Backbone interact. energy: 3.678 local terms energy: -144.108615 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -601.919395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.139181 (E_RNA) where: Base-Base interactions energy: -454.902 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.122 local terms energy: -147.115395 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.451 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: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -592.295592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440757 (E_RNA) where: Base-Base interactions energy: -449.474 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.205 local terms energy: -142.761777 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.105 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -548.187102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141514 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.878 local terms energy: -123.938698 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -652.527221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.527221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.711419 (E_RNA) where: Base-Base interactions energy: -485.674 where: short stacking energy: -183.293 Base-Backbone interact. energy: -0.000 local terms energy: -167.037246 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -644.908805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.908805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.110033 (E_RNA) where: Base-Base interactions energy: -476.798 where: short stacking energy: -182.022 Base-Backbone interact. energy: -0.239 local terms energy: -168.072588 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -51.297 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -634.823584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.823584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.058237 (E_RNA) where: Base-Base interactions energy: -475.597 where: short stacking energy: -177.467 Base-Backbone interact. energy: -0.001 local terms energy: -159.460791 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.647 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -636.055543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.055543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.157802 (E_RNA) where: Base-Base interactions energy: -485.207 where: short stacking energy: -188.017 Base-Backbone interact. energy: -0.006 local terms energy: -150.944989 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.815 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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -611.090714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.090714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.213877 (E_RNA) where: Base-Base interactions energy: -463.000 where: short stacking energy: -179.941 Base-Backbone interact. energy: -0.709 local terms energy: -148.830622 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -622.635677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.635677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.879986 (E_RNA) where: Base-Base interactions energy: -471.274 where: short stacking energy: -182.453 Base-Backbone interact. energy: -0.168 local terms energy: -151.437862 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -51.203 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -577.638225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921552 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.126 local terms energy: -133.466518 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -37.484 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: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -596.176193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976487 (E_RNA) where: Base-Base interactions energy: -451.260 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.126 local terms energy: -145.590614 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -596.562584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.562584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033963 (E_RNA) where: Base-Base interactions energy: -455.284 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.003 local terms energy: -141.747631 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -47.571 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: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -547.966585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.966585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.033716 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -154.485 Base-Backbone interact. energy: 0.837 local terms energy: -138.487463 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -652.352570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.352570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.528125 (E_RNA) where: Base-Base interactions energy: -481.598 where: short stacking energy: -187.084 Base-Backbone interact. energy: -0.239 local terms energy: -171.165271 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -635.476008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.476008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.607078 (E_RNA) where: Base-Base interactions energy: -475.084 where: short stacking energy: -181.010 Base-Backbone interact. energy: -0.364 local terms energy: -160.159771 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.052 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -633.365695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.365695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.853440 (E_RNA) where: Base-Base interactions energy: -472.264 where: short stacking energy: -181.460 Base-Backbone interact. energy: -0.122 local terms energy: -161.467811 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -49.006 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -645.427999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.427999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.532962 (E_RNA) where: Base-Base interactions energy: -481.108 where: short stacking energy: -179.712 Base-Backbone interact. energy: -0.156 local terms energy: -164.269009 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -621.768025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.768025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.975931 (E_RNA) where: Base-Base interactions energy: -467.369 where: short stacking energy: -178.638 Base-Backbone interact. energy: -0.238 local terms energy: -156.296011 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -602.556553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.024287 (E_RNA) where: Base-Base interactions energy: -457.769 where: short stacking energy: -178.455 Base-Backbone interact. energy: -0.123 local terms energy: -145.690151 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -598.516186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.516186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329311 (E_RNA) where: Base-Base interactions energy: -448.313 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.164 local terms energy: -150.852015 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -552.027540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.027540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835121 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.353 local terms energy: -131.067925 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 1.808 (S_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: 104 Temperature: 1.300000 Total energy: -543.480380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.480380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.002883 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -151.336 Base-Backbone interact. energy: -1.151 local terms energy: -124.254345 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -584.610997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194878 (E_RNA) where: Base-Base interactions energy: -454.535 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.001 local terms energy: -130.659106 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -43.353 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -658.888674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.888674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.047666 (E_RNA) where: Base-Base interactions energy: -491.325 where: short stacking energy: -189.994 Base-Backbone interact. energy: -0.017 local terms energy: -167.742350 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -650.230470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.230470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.415019 (E_RNA) where: Base-Base interactions energy: -486.242 where: short stacking energy: -184.529 Base-Backbone interact. energy: -0.280 local terms energy: -163.893520 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -642.351920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.351920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.880421 (E_RNA) where: Base-Base interactions energy: -478.013 where: short stacking energy: -183.164 Base-Backbone interact. energy: -0.535 local terms energy: -164.332119 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -645.881197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.881197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.001254 (E_RNA) where: Base-Base interactions energy: -469.068 where: short stacking energy: -175.015 Base-Backbone interact. energy: -0.001 local terms energy: -176.932194 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -53.427 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -623.207655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.207655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.508360 (E_RNA) where: Base-Base interactions energy: -462.855 where: short stacking energy: -178.744 Base-Backbone interact. energy: -0.156 local terms energy: -160.497088 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.548 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -620.406481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.406481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.465705 (E_RNA) where: Base-Base interactions energy: -467.231 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.791 local terms energy: -152.715807 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.059 (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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -604.533756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.824566 (E_RNA) where: Base-Base interactions energy: -453.599 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.083 local terms energy: -151.142721 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.357 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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -564.708941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756283 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -167.362 Base-Backbone interact. energy: 1.288 local terms energy: -134.562621 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -568.858501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200867 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.267 local terms energy: -135.393013 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -587.333655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.333655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.725346 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.291 local terms energy: -139.062240 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -655.882957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.882957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.054223 (E_RNA) where: Base-Base interactions energy: -489.481 where: short stacking energy: -188.365 Base-Backbone interact. energy: -0.000 local terms energy: -166.573139 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -48.571 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: 106 Temperature: 0.950000 Total energy: -649.424469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.424469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.653015 (E_RNA) where: Base-Base interactions energy: -481.265 where: short stacking energy: -181.762 Base-Backbone interact. energy: -0.005 local terms energy: -168.382802 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.249 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: 106 Temperature: 1.000000 Total energy: -641.952368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.952368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.099933 (E_RNA) where: Base-Base interactions energy: -476.411 where: short stacking energy: -183.005 Base-Backbone interact. energy: -0.002 local terms energy: -165.686852 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -641.916634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.916634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.063326 (E_RNA) where: Base-Base interactions energy: -474.374 where: short stacking energy: -187.599 Base-Backbone interact. energy: -0.002 local terms energy: -167.687120 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -52.814 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -623.123546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.123546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.684207 (E_RNA) where: Base-Base interactions energy: -477.072 where: short stacking energy: -181.811 Base-Backbone interact. energy: -0.628 local terms energy: -146.656841 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -598.889922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.889922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310219 (E_RNA) where: Base-Base interactions energy: -448.751 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.003 local terms energy: -150.680245 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -611.186186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.186186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520270 (E_RNA) where: Base-Base interactions energy: -463.840 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.001 local terms energy: -147.679722 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -49.470 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: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -537.563494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.081288 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -153.321 Base-Backbone interact. energy: 0.545 local terms energy: -115.866330 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -597.109115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340787 (E_RNA) where: Base-Base interactions energy: -455.479 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.159 local terms energy: -141.702882 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -46.202 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -525.492177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.492177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.085339 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.131 local terms energy: -118.361211 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -651.553805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.553805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.671991 (E_RNA) where: Base-Base interactions energy: -481.986 where: short stacking energy: -178.940 Base-Backbone interact. energy: -0.156 local terms energy: -169.529969 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -647.719538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.719538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.044116 (E_RNA) where: Base-Base interactions energy: -480.056 where: short stacking energy: -185.460 Base-Backbone interact. energy: -0.043 local terms energy: -167.944819 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -636.805949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.805949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.038794 (E_RNA) where: Base-Base interactions energy: -475.836 where: short stacking energy: -182.903 Base-Backbone interact. energy: -0.156 local terms energy: -161.046564 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -631.694368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.694368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.993964 (E_RNA) where: Base-Base interactions energy: -472.441 where: short stacking energy: -177.844 Base-Backbone interact. energy: -0.001 local terms energy: -159.551608 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -51.250 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -628.152174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.152174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.334631 (E_RNA) where: Base-Base interactions energy: -467.441 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.003 local terms energy: -160.890266 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -52.239 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -629.127813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.127813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.208156 (E_RNA) where: Base-Base interactions energy: -479.536 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.042 local terms energy: -149.630224 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.561 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -610.436057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.436057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.511941 (E_RNA) where: Base-Base interactions energy: -467.596 where: short stacking energy: -180.537 Base-Backbone interact. energy: -0.160 local terms energy: -142.756093 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -46.389 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: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -601.441052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.546217 (E_RNA) where: Base-Base interactions energy: -458.876 where: short stacking energy: -175.904 Base-Backbone interact. energy: -0.391 local terms energy: -142.278336 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.428 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: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -529.754878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.754878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.444262 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.112 local terms energy: -128.543076 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -534.332902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.332902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.478635 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -156.909 Base-Backbone interact. energy: 6.490 local terms energy: -121.592307 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -653.128054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.128054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.399995 (E_RNA) where: Base-Base interactions energy: -490.597 where: short stacking energy: -186.993 Base-Backbone interact. energy: -0.001 local terms energy: -162.801261 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -647.962404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.962404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.079600 (E_RNA) where: Base-Base interactions energy: -486.576 where: short stacking energy: -182.248 Base-Backbone interact. energy: -0.290 local terms energy: -161.213338 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -48.763 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -637.262478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.262478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.865127 (E_RNA) where: Base-Base interactions energy: -472.944 where: short stacking energy: -179.613 Base-Backbone interact. energy: -0.045 local terms energy: -164.876126 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -50.280 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: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -624.468415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.468415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.648577 (E_RNA) where: Base-Base interactions energy: -474.228 where: short stacking energy: -179.630 Base-Backbone interact. energy: -0.000 local terms energy: -150.420065 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.600 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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -617.239706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.239706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.353448 (E_RNA) where: Base-Base interactions energy: -459.260 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.042 local terms energy: -158.050997 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.418 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -618.714998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.714998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.921738 (E_RNA) where: Base-Base interactions energy: -464.456 where: short stacking energy: -178.559 Base-Backbone interact. energy: -0.633 local terms energy: -153.902744 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -603.666066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.666066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.797344 (E_RNA) where: Base-Base interactions energy: -462.403 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.043 local terms energy: -141.351720 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -46.496 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -595.467243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.842930 (E_RNA) where: Base-Base interactions energy: -453.537 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.158 local terms energy: -142.147772 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -48.056 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -540.733573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.733573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.325610 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -144.858 Base-Backbone interact. energy: 1.781 local terms energy: -135.430018 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -37.242 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: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -505.632787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.632787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602046 (E_RNA) where: Base-Base interactions energy: -390.055 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.700 local terms energy: -121.846375 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -650.831433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.831433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.974210 (E_RNA) where: Base-Base interactions energy: -489.613 where: short stacking energy: -189.178 Base-Backbone interact. energy: -0.004 local terms energy: -162.234553 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -647.733797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.733797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.852714 (E_RNA) where: Base-Base interactions energy: -484.804 where: short stacking energy: -184.512 Base-Backbone interact. energy: -0.000 local terms energy: -163.048573 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.614 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -635.133605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.133605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.449727 (E_RNA) where: Base-Base interactions energy: -480.251 where: short stacking energy: -184.532 Base-Backbone interact. energy: -0.043 local terms energy: -155.155030 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -638.989288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.989288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.752207 (E_RNA) where: Base-Base interactions energy: -475.427 where: short stacking energy: -181.946 Base-Backbone interact. energy: -0.001 local terms energy: -164.324821 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.856 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -617.690786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.690786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.829220 (E_RNA) where: Base-Base interactions energy: -472.955 where: short stacking energy: -183.407 Base-Backbone interact. energy: -0.002 local terms energy: -144.872319 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -615.893655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.893655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.099180 (E_RNA) where: Base-Base interactions energy: -468.200 where: short stacking energy: -176.452 Base-Backbone interact. energy: -0.001 local terms energy: -147.898681 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.572 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: 109 Temperature: 1.200000 Total energy: -619.476174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.476174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.631536 (E_RNA) where: Base-Base interactions energy: -464.859 where: short stacking energy: -180.841 Base-Backbone interact. energy: -0.001 local terms energy: -154.833931 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -541.157122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.157122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836350 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -152.912 Base-Backbone interact. energy: 0.884 local terms energy: -119.616983 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -582.935224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.935224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.277359 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -167.466 Base-Backbone interact. energy: 2.176 local terms energy: -139.049438 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -48.176 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: 109 Temperature: 1.350000 Total energy: -477.769676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.769676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.593883 (E_RNA) where: Base-Base interactions energy: -381.795 where: short stacking energy: -133.867 Base-Backbone interact. energy: 0.082 local terms energy: -100.880252 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 4.824 (S_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: 110 Temperature: 0.900000 Total energy: -650.038234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.038234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.354543 (E_RNA) where: Base-Base interactions energy: -485.027 where: short stacking energy: -184.243 Base-Backbone interact. energy: -0.123 local terms energy: -165.204843 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -651.888596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.888596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.074485 (E_RNA) where: Base-Base interactions energy: -489.294 where: short stacking energy: -191.835 Base-Backbone interact. energy: -0.000 local terms energy: -162.780367 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.713 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -632.164463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.164463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.388490 (E_RNA) where: Base-Base interactions energy: -475.829 where: short stacking energy: -175.997 Base-Backbone interact. energy: -0.064 local terms energy: -156.494943 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -625.440695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.440695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.609734 (E_RNA) where: Base-Base interactions energy: -465.758 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.003 local terms energy: -159.849488 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.467 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -621.117044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.117044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.247449 (E_RNA) where: Base-Base interactions energy: -461.943 where: short stacking energy: -177.275 Base-Backbone interact. energy: -0.001 local terms energy: -159.862214 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -613.433313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.433313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.721753 (E_RNA) where: Base-Base interactions energy: -463.244 where: short stacking energy: -178.585 Base-Backbone interact. energy: -0.192 local terms energy: -150.311858 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -611.378454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.378454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.698912 (E_RNA) where: Base-Base interactions energy: -462.631 where: short stacking energy: -178.262 Base-Backbone interact. energy: -0.000 local terms energy: -149.068314 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -537.371647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.371647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.986501 (E_RNA) where: Base-Base interactions energy: -426.427 where: short stacking energy: -154.923 Base-Backbone interact. energy: 2.978 local terms energy: -117.920670 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -591.606349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514411 (E_RNA) where: Base-Base interactions energy: -445.918 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.006 local terms energy: -146.590866 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -509.445151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.445151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.202464 (E_RNA) where: Base-Base interactions energy: -391.472 where: short stacking energy: -144.296 Base-Backbone interact. energy: 0.433 local terms energy: -124.162702 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -649.898840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.898840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.047041 (E_RNA) where: Base-Base interactions energy: -486.321 where: short stacking energy: -185.087 Base-Backbone interact. energy: -0.003 local terms energy: -163.723510 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -646.098468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.098468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.200982 (E_RNA) where: Base-Base interactions energy: -475.604 where: short stacking energy: -186.011 Base-Backbone interact. energy: -0.412 local terms energy: -170.184987 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.063 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -629.609794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.609794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.971952 (E_RNA) where: Base-Base interactions energy: -472.953 where: short stacking energy: -183.508 Base-Backbone interact. energy: -0.000 local terms energy: -157.018359 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -631.870159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.870159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.989641 (E_RNA) where: Base-Base interactions energy: -471.543 where: short stacking energy: -178.046 Base-Backbone interact. energy: -0.000 local terms energy: -160.446096 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.254 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -618.307915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.307915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.786560 (E_RNA) where: Base-Base interactions energy: -462.784 where: short stacking energy: -182.139 Base-Backbone interact. energy: -0.027 local terms energy: -155.975313 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.198 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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -625.571102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.571102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.826931 (E_RNA) where: Base-Base interactions energy: -469.649 where: short stacking energy: -179.436 Base-Backbone interact. energy: -0.001 local terms energy: -156.176814 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.267 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -603.129838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464465 (E_RNA) where: Base-Base interactions energy: -462.072 where: short stacking energy: -176.282 Base-Backbone interact. energy: 5.730 local terms energy: -147.122500 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.108 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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -590.739633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.739633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049890 (E_RNA) where: Base-Base interactions energy: -454.751 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.004 local terms energy: -136.295014 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.293 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -538.358320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751409 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -159.088 Base-Backbone interact. energy: 0.508 local terms energy: -136.211977 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -522.941790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.941790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.366628 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -144.395 Base-Backbone interact. energy: 1.781 local terms energy: -127.869928 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -645.372332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.372332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.679060 (E_RNA) where: Base-Base interactions energy: -485.820 where: short stacking energy: -185.127 Base-Backbone interact. energy: -0.211 local terms energy: -159.668568 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -643.830715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.830715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.194750 (E_RNA) where: Base-Base interactions energy: -475.931 where: short stacking energy: -184.920 Base-Backbone interact. energy: -0.292 local terms energy: -167.971427 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -631.524052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.524052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.642475 (E_RNA) where: Base-Base interactions energy: -472.067 where: short stacking energy: -177.812 Base-Backbone interact. energy: -0.001 local terms energy: -160.339367 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -634.919572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.919572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.590354 (E_RNA) where: Base-Base interactions energy: -476.360 where: short stacking energy: -186.690 Base-Backbone interact. energy: -0.239 local terms energy: -158.990658 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.973 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: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -628.118903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.118903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.205218 (E_RNA) where: Base-Base interactions energy: -475.937 where: short stacking energy: -181.356 Base-Backbone interact. energy: -0.001 local terms energy: -152.266784 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.987 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -614.432609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.432609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.869347 (E_RNA) where: Base-Base interactions energy: -455.428 where: short stacking energy: -174.969 Base-Backbone interact. energy: 1.214 local terms energy: -160.654527 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -604.659454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.659454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967174 (E_RNA) where: Base-Base interactions energy: -458.332 where: short stacking energy: -177.326 Base-Backbone interact. energy: -0.005 local terms energy: -146.630076 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.452 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -590.713119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.094813 (E_RNA) where: Base-Base interactions energy: -446.842 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.251 local terms energy: -144.313107 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -522.089670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993159 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.529 local terms energy: -132.325307 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -513.934465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.934465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.629367 (E_RNA) where: Base-Base interactions energy: -401.914 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.484 local terms energy: -113.231288 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -656.122103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.122103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.248007 (E_RNA) where: Base-Base interactions energy: -487.145 where: short stacking energy: -186.545 Base-Backbone interact. energy: -0.001 local terms energy: -169.102264 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.490 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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -640.372674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.372674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.607383 (E_RNA) where: Base-Base interactions energy: -477.141 where: short stacking energy: -182.697 Base-Backbone interact. energy: -0.157 local terms energy: -163.309484 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.619 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: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -627.799893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.799893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.030387 (E_RNA) where: Base-Base interactions energy: -478.781 where: short stacking energy: -185.530 Base-Backbone interact. energy: -0.001 local terms energy: -149.248397 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.304 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: 113 Temperature: 1.050000 Total energy: -635.364569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.364569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.649725 (E_RNA) where: Base-Base interactions energy: -468.176 where: short stacking energy: -180.493 Base-Backbone interact. energy: -0.002 local terms energy: -167.472262 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -632.499463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.499463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.877484 (E_RNA) where: Base-Base interactions energy: -466.393 where: short stacking energy: -180.239 Base-Backbone interact. energy: -0.001 local terms energy: -166.483066 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -51.870 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: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -607.011569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.011569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468399 (E_RNA) where: Base-Base interactions energy: -465.625 where: short stacking energy: -178.969 Base-Backbone interact. energy: -0.001 local terms energy: -141.842177 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.868 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: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -610.136692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.136692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.291171 (E_RNA) where: Base-Base interactions energy: -463.353 where: short stacking energy: -176.338 Base-Backbone interact. energy: -0.002 local terms energy: -146.936739 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -47.625 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -591.645845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.106832 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.236 local terms energy: -149.264335 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -513.159462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.159462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.023612 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -144.371 Base-Backbone interact. energy: 2.198 local terms energy: -122.951139 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -528.959565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.959565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.389656 (E_RNA) where: Base-Base interactions energy: -397.367 where: short stacking energy: -150.857 Base-Backbone interact. energy: 0.433 local terms energy: -133.455170 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.430 (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: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -662.978624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.978624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.231376 (E_RNA) where: Base-Base interactions energy: -492.285 where: short stacking energy: -186.329 Base-Backbone interact. energy: -0.001 local terms energy: -170.945345 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -51.884 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -646.961718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.961718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.175236 (E_RNA) where: Base-Base interactions energy: -469.308 where: short stacking energy: -179.139 Base-Backbone interact. energy: -0.001 local terms energy: -177.865653 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -627.802382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.802382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.870682 (E_RNA) where: Base-Base interactions energy: -482.125 where: short stacking energy: -179.740 Base-Backbone interact. energy: -0.004 local terms energy: -145.741644 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -639.770625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.770625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.352794 (E_RNA) where: Base-Base interactions energy: -479.502 where: short stacking energy: -183.414 Base-Backbone interact. energy: -0.000 local terms energy: -160.850561 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.701 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: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -622.929719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.929719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.039902 (E_RNA) where: Base-Base interactions energy: -476.564 where: short stacking energy: -181.045 Base-Backbone interact. energy: -0.009 local terms energy: -146.466658 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -48.155 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -618.072730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.072730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.344947 (E_RNA) where: Base-Base interactions energy: -462.950 where: short stacking energy: -177.892 Base-Backbone interact. energy: -0.123 local terms energy: -155.271976 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -52.099 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -612.603163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.603163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.102660 (E_RNA) where: Base-Base interactions energy: -457.171 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.124 local terms energy: -155.807870 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -582.375805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.375805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.721135 (E_RNA) where: Base-Base interactions energy: -451.398 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.254 local terms energy: -132.716373 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -522.613131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.613131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.062793 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -156.389 Base-Backbone interact. energy: 1.195 local terms energy: -117.495084 where: bonds (distance) C4'-P energy: -6.324 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -517.504576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.058620 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.265 local terms energy: -125.821535 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -652.136919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.136919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.330471 (E_RNA) where: Base-Base interactions energy: -486.832 where: short stacking energy: -186.004 Base-Backbone interact. energy: -0.559 local terms energy: -164.939236 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -651.171908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.171908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.302985 (E_RNA) where: Base-Base interactions energy: -484.966 where: short stacking energy: -186.868 Base-Backbone interact. energy: -0.001 local terms energy: -166.335397 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -624.154114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.154114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.391739 (E_RNA) where: Base-Base interactions energy: -474.606 where: short stacking energy: -178.371 Base-Backbone interact. energy: -0.012 local terms energy: -149.773770 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -636.758776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.758776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.001714 (E_RNA) where: Base-Base interactions energy: -476.562 where: short stacking energy: -182.006 Base-Backbone interact. energy: -0.043 local terms energy: -160.580018 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -624.111820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.111820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.222238 (E_RNA) where: Base-Base interactions energy: -467.232 where: short stacking energy: -181.333 Base-Backbone interact. energy: -0.239 local terms energy: -156.751395 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.917 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -615.201994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.201994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.850617 (E_RNA) where: Base-Base interactions energy: -457.080 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.215 local terms energy: -158.555689 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -608.729107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.729107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.932313 (E_RNA) where: Base-Base interactions energy: -467.764 where: short stacking energy: -179.692 Base-Backbone interact. energy: -0.004 local terms energy: -141.164533 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -46.781 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: 115 Temperature: 1.250000 Total energy: -594.199259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.199259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366540 (E_RNA) where: Base-Base interactions energy: -451.120 where: short stacking energy: -177.526 Base-Backbone interact. energy: -0.129 local terms energy: -143.918281 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.167 (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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -526.641075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.974305 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -141.193 Base-Backbone interact. energy: -0.294 local terms energy: -128.601469 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -525.326008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.326008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.112624 (E_RNA) where: Base-Base interactions energy: -402.509 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.287 local terms energy: -125.266492 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -659.764143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.764143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.069753 (E_RNA) where: Base-Base interactions energy: -488.723 where: short stacking energy: -188.907 Base-Backbone interact. energy: -0.001 local terms energy: -171.346455 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -52.677 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -647.562802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.562802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.631518 (E_RNA) where: Base-Base interactions energy: -486.527 where: short stacking energy: -188.457 Base-Backbone interact. energy: -0.002 local terms energy: -161.103178 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -50.840 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: 116 Temperature: 1.000000 Total energy: -640.107509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.107509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.293615 (E_RNA) where: Base-Base interactions energy: -483.186 where: short stacking energy: -181.697 Base-Backbone interact. energy: -0.123 local terms energy: -157.084768 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -619.761260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.761260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.955144 (E_RNA) where: Base-Base interactions energy: -470.270 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.001 local terms energy: -149.684930 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -46.118 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -628.675465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.675465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.834354 (E_RNA) where: Base-Base interactions energy: -473.696 where: short stacking energy: -179.923 Base-Backbone interact. energy: -0.000 local terms energy: -155.138572 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -603.027921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.699910 (E_RNA) where: Base-Base interactions energy: -452.866 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.002 local terms energy: -150.832033 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -47.922 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -604.197821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.197821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387465 (E_RNA) where: Base-Base interactions energy: -460.761 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.427 local terms energy: -143.286025 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -609.335642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.335642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.508112 (E_RNA) where: Base-Base interactions energy: -461.841 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.001 local terms energy: -147.666301 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -552.318091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.318091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679228 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.006 local terms energy: -136.689293 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -37.468 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: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -543.654941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.654941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.062127 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -152.047 Base-Backbone interact. energy: 0.049 local terms energy: -137.072328 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -38.881 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: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -647.346088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.346088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.606429 (E_RNA) where: Base-Base interactions energy: -480.945 where: short stacking energy: -185.388 Base-Backbone interact. energy: -0.041 local terms energy: -167.002614 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -647.794655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.794655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.105199 (E_RNA) where: Base-Base interactions energy: -483.755 where: short stacking energy: -192.498 Base-Backbone interact. energy: -0.402 local terms energy: -165.037292 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -638.942621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.942621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.513599 (E_RNA) where: Base-Base interactions energy: -475.656 where: short stacking energy: -182.906 Base-Backbone interact. energy: -0.156 local terms energy: -163.701572 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -634.822839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.822839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.943960 (E_RNA) where: Base-Base interactions energy: -480.250 where: short stacking energy: -186.645 Base-Backbone interact. energy: -0.239 local terms energy: -154.455444 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.363 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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -607.000875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.153344 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.574 local terms energy: -156.621642 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.015 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -609.615079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.615079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.799600 (E_RNA) where: Base-Base interactions energy: -461.574 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.018 local terms energy: -148.207320 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -49.244 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -598.303156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.303156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547920 (E_RNA) where: Base-Base interactions energy: -451.064 where: short stacking energy: -176.618 Base-Backbone interact. energy: -0.625 local terms energy: -146.859257 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.936 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -614.904257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.904257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.170099 (E_RNA) where: Base-Base interactions energy: -462.595 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.165 local terms energy: -154.308402 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -552.973242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.973242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340267 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.038 local terms energy: -137.967352 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -531.583128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.583128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.092376 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.321 local terms energy: -129.161875 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -37.778 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: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -648.756248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.756248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.861039 (E_RNA) where: Base-Base interactions energy: -484.641 where: short stacking energy: -189.709 Base-Backbone interact. energy: -0.012 local terms energy: -164.219366 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -646.026363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.026363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.221893 (E_RNA) where: Base-Base interactions energy: -483.367 where: short stacking energy: -184.702 Base-Backbone interact. energy: -0.005 local terms energy: -162.849659 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -638.122460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.122460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.465384 (E_RNA) where: Base-Base interactions energy: -486.799 where: short stacking energy: -186.432 Base-Backbone interact. energy: -0.043 local terms energy: -151.622696 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.398 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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -624.430617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.430617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.769300 (E_RNA) where: Base-Base interactions energy: -473.666 where: short stacking energy: -183.135 Base-Backbone interact. energy: -0.290 local terms energy: -150.813517 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.471 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -625.706429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.706429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.000723 (E_RNA) where: Base-Base interactions energy: -459.429 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.581 local terms energy: -165.990997 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -605.253264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633445 (E_RNA) where: Base-Base interactions energy: -472.236 where: short stacking energy: -181.115 Base-Backbone interact. energy: 0.084 local terms energy: -133.481643 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -620.097794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.097794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.277814 (E_RNA) where: Base-Base interactions energy: -475.007 where: short stacking energy: -178.074 Base-Backbone interact. energy: -0.255 local terms energy: -145.760728 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -604.041098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171561 (E_RNA) where: Base-Base interactions energy: -459.859 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.243 local terms energy: -146.519204 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -557.102346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.102346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.837044 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -159.813 Base-Backbone interact. energy: 1.050 local terms energy: -139.408352 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -533.560665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.560665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.424635 (E_RNA) where: Base-Base interactions energy: -412.135 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.751 local terms energy: -123.537930 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 2.864 (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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -655.239661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.239661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.650902 (E_RNA) where: Base-Base interactions energy: -481.976 where: short stacking energy: -187.898 Base-Backbone interact. energy: -0.001 local terms energy: -173.674216 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -51.872 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -646.211764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.211764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.465433 (E_RNA) where: Base-Base interactions energy: -493.201 where: short stacking energy: -190.840 Base-Backbone interact. energy: -0.001 local terms energy: -153.263865 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -649.973309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.973309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.086319 (E_RNA) where: Base-Base interactions energy: -486.220 where: short stacking energy: -183.786 Base-Backbone interact. energy: -0.279 local terms energy: -163.586997 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -51.591 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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -625.385502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.385502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.998028 (E_RNA) where: Base-Base interactions energy: -467.454 where: short stacking energy: -182.660 Base-Backbone interact. energy: -0.035 local terms energy: -158.509649 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -618.953177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.953177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.152186 (E_RNA) where: Base-Base interactions energy: -464.213 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.317 local terms energy: -154.727848 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -622.154642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.154642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.275943 (E_RNA) where: Base-Base interactions energy: -472.974 where: short stacking energy: -181.256 Base-Backbone interact. energy: -0.002 local terms energy: -149.300073 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -49.792 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -613.244078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.244078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.680772 (E_RNA) where: Base-Base interactions energy: -472.260 where: short stacking energy: -179.254 Base-Backbone interact. energy: -0.047 local terms energy: -141.373518 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.558 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: 119 Temperature: 1.250000 Total energy: -597.625043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757236 (E_RNA) where: Base-Base interactions energy: -453.965 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.028 local terms energy: -145.094792 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -568.695393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.119759 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.314 local terms energy: -144.117149 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -43.386 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: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -523.353915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.716866 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -145.540 Base-Backbone interact. energy: 1.214 local terms energy: -117.336840 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -655.188677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.188677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.258974 (E_RNA) where: Base-Base interactions energy: -496.459 where: short stacking energy: -190.178 Base-Backbone interact. energy: -0.482 local terms energy: -158.317792 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.702 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -640.470302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.470302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.566453 (E_RNA) where: Base-Base interactions energy: -479.812 where: short stacking energy: -186.013 Base-Backbone interact. energy: -0.000 local terms energy: -160.753775 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -638.172428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.172428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.546388 (E_RNA) where: Base-Base interactions energy: -476.377 where: short stacking energy: -180.601 Base-Backbone interact. energy: -0.002 local terms energy: -162.166954 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -51.063 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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -635.482461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.482461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.837164 (E_RNA) where: Base-Base interactions energy: -471.263 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.673 local terms energy: -163.901191 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.117 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -623.040438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.040438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.096611 (E_RNA) where: Base-Base interactions energy: -467.992 where: short stacking energy: -180.497 Base-Backbone interact. energy: -0.003 local terms energy: -155.318114 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -607.629990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.629990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.764036 (E_RNA) where: Base-Base interactions energy: -461.809 where: short stacking energy: -176.525 Base-Backbone interact. energy: -0.003 local terms energy: -146.378463 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -622.526015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.526015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.748730 (E_RNA) where: Base-Base interactions energy: -463.917 where: short stacking energy: -176.416 Base-Backbone interact. energy: -0.042 local terms energy: -158.789698 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -594.716289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193945 (E_RNA) where: Base-Base interactions energy: -460.041 where: short stacking energy: -176.611 Base-Backbone interact. energy: -0.157 local terms energy: -135.320420 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -552.460370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291527 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.342 local terms energy: -126.094031 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -35.425 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: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -556.425463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.425463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288154 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -158.009 Base-Backbone interact. energy: 0.399 local terms energy: -138.622757 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -652.164290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.164290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.576072 (E_RNA) where: Base-Base interactions energy: -494.158 where: short stacking energy: -192.445 Base-Backbone interact. energy: -0.045 local terms energy: -158.373289 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -651.561753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.561753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.836475 (E_RNA) where: Base-Base interactions energy: -482.902 where: short stacking energy: -180.728 Base-Backbone interact. energy: -0.041 local terms energy: -168.893177 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -632.677455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.677455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.939555 (E_RNA) where: Base-Base interactions energy: -471.280 where: short stacking energy: -181.743 Base-Backbone interact. energy: -0.156 local terms energy: -161.503490 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -46.476 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -632.454290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.454290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.746014 (E_RNA) where: Base-Base interactions energy: -474.480 where: short stacking energy: -177.343 Base-Backbone interact. energy: -0.323 local terms energy: -159.487885 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -626.635735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.635735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.851953 (E_RNA) where: Base-Base interactions energy: -465.918 where: short stacking energy: -179.341 Base-Backbone interact. energy: -0.130 local terms energy: -160.803695 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -612.445968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.445968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.792664 (E_RNA) where: Base-Base interactions energy: -462.785 where: short stacking energy: -180.176 Base-Backbone interact. energy: -0.004 local terms energy: -155.604457 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -611.975653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.975653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.152754 (E_RNA) where: Base-Base interactions energy: -463.048 where: short stacking energy: -177.444 Base-Backbone interact. energy: -0.042 local terms energy: -149.062715 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -49.053 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -593.812613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232673 (E_RNA) where: Base-Base interactions energy: -446.139 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.001 local terms energy: -148.448019 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -542.443609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.443609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123541 (E_RNA) where: Base-Base interactions energy: -413.850 where: short stacking energy: -157.853 Base-Backbone interact. energy: 2.261 local terms energy: -133.534162 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -544.293304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.293304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.617778 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.004 local terms energy: -125.505573 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -651.980139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.980139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.260784 (E_RNA) where: Base-Base interactions energy: -490.834 where: short stacking energy: -187.886 Base-Backbone interact. energy: -0.002 local terms energy: -161.424864 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -655.926158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.926158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.002277 (E_RNA) where: Base-Base interactions energy: -489.768 where: short stacking energy: -191.054 Base-Backbone interact. energy: -0.043 local terms energy: -166.191443 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.692 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -631.086661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.086661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.470269 (E_RNA) where: Base-Base interactions energy: -472.681 where: short stacking energy: -176.559 Base-Backbone interact. energy: -0.002 local terms energy: -159.106209 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -637.580482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.580482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.948605 (E_RNA) where: Base-Base interactions energy: -475.533 where: short stacking energy: -178.566 Base-Backbone interact. energy: -0.000 local terms energy: -162.415898 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -618.760686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.760686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.965924 (E_RNA) where: Base-Base interactions energy: -466.340 where: short stacking energy: -172.147 Base-Backbone interact. energy: 1.279 local terms energy: -153.904891 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -49.797 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -624.263422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.263422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.670142 (E_RNA) where: Base-Base interactions energy: -477.952 where: short stacking energy: -183.983 Base-Backbone interact. energy: -0.000 local terms energy: -150.191436 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -602.532347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.532347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885862 (E_RNA) where: Base-Base interactions energy: -459.767 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.000 local terms energy: -143.118323 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -47.917 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: 122 Temperature: 1.250000 Total energy: -604.963466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114826 (E_RNA) where: Base-Base interactions energy: -457.857 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.164 local terms energy: -147.094365 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.562 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -552.382118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.382118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728328 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -159.153 Base-Backbone interact. energy: 4.208 local terms energy: -134.692094 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -39.892 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -553.101456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.101456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998428 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -159.512 Base-Backbone interact. energy: 1.183 local terms energy: -131.370204 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -651.179175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.179175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.424744 (E_RNA) where: Base-Base interactions energy: -475.428 where: short stacking energy: -185.755 Base-Backbone interact. energy: -0.165 local terms energy: -175.832473 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -649.324372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.324372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.513366 (E_RNA) where: Base-Base interactions energy: -475.105 where: short stacking energy: -181.891 Base-Backbone interact. energy: -0.004 local terms energy: -174.950776 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -630.202590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.202590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.542817 (E_RNA) where: Base-Base interactions energy: -474.414 where: short stacking energy: -181.424 Base-Backbone interact. energy: -0.000 local terms energy: -157.356528 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -628.041466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.041466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.179987 (E_RNA) where: Base-Base interactions energy: -469.291 where: short stacking energy: -177.827 Base-Backbone interact. energy: 0.730 local terms energy: -159.619817 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -51.568 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: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -630.061779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.061779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.219873 (E_RNA) where: Base-Base interactions energy: -479.774 where: short stacking energy: -187.182 Base-Backbone interact. energy: -0.043 local terms energy: -150.402928 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.640 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -599.135177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.135177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385418 (E_RNA) where: Base-Base interactions energy: -455.404 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.198 local terms energy: -143.783395 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -46.795 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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -619.048767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.048767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.310171 (E_RNA) where: Base-Base interactions energy: -464.340 where: short stacking energy: -180.326 Base-Backbone interact. energy: -0.007 local terms energy: -154.963591 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -551.067298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333775 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -155.306 Base-Backbone interact. energy: 0.751 local terms energy: -136.388500 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -604.608671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.865258 (E_RNA) where: Base-Base interactions energy: -463.186 where: short stacking energy: -174.138 Base-Backbone interact. energy: 0.089 local terms energy: -141.768464 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -45.581 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -567.092986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320256 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.127 local terms energy: -126.265927 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -656.420851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.420851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.480403 (E_RNA) where: Base-Base interactions energy: -487.631 where: short stacking energy: -185.447 Base-Backbone interact. energy: -0.522 local terms energy: -168.389860 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -642.575773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.575773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.587516 (E_RNA) where: Base-Base interactions energy: -487.206 where: short stacking energy: -186.585 Base-Backbone interact. energy: -0.000 local terms energy: -155.381578 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -49.460 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -635.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.172032 (E_RNA) where: Base-Base interactions energy: -476.468 where: short stacking energy: -183.022 Base-Backbone interact. energy: -0.826 local terms energy: -157.878147 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -628.342851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.342851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.609537 (E_RNA) where: Base-Base interactions energy: -469.529 where: short stacking energy: -179.167 Base-Backbone interact. energy: -0.053 local terms energy: -159.027161 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -48.158 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: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -623.629207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.629207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.076181 (E_RNA) where: Base-Base interactions energy: -468.105 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.322 local terms energy: -155.649545 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -617.172508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.172508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.272582 (E_RNA) where: Base-Base interactions energy: -474.680 where: short stacking energy: -183.505 Base-Backbone interact. energy: -0.064 local terms energy: -142.528996 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -50.172 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -611.609177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.609177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.834631 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -178.708 Base-Backbone interact. energy: -0.001 local terms energy: -140.691841 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -48.350 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -565.326285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796010 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -158.747 Base-Backbone interact. energy: 4.306 local terms energy: -137.029475 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -37.163 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -587.409569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.409569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157387 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.154 local terms energy: -146.267557 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -589.153712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.153712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989404 (E_RNA) where: Base-Base interactions energy: -445.378 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.577 local terms energy: -144.033865 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -648.743531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.743531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.941051 (E_RNA) where: Base-Base interactions energy: -479.952 where: short stacking energy: -183.718 Base-Backbone interact. energy: -0.000 local terms energy: -169.175066 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -636.508046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.508046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.659422 (E_RNA) where: Base-Base interactions energy: -476.542 where: short stacking energy: -182.786 Base-Backbone interact. energy: -0.042 local terms energy: -160.075576 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -634.823270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.823270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.087196 (E_RNA) where: Base-Base interactions energy: -480.498 where: short stacking energy: -183.856 Base-Backbone interact. energy: -0.044 local terms energy: -154.545102 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -638.257344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.257344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.342772 (E_RNA) where: Base-Base interactions energy: -480.391 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.610 local terms energy: -157.484202 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -634.204295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.204295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.582659 (E_RNA) where: Base-Base interactions energy: -474.992 where: short stacking energy: -183.471 Base-Backbone interact. energy: -0.435 local terms energy: -159.155008 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.995 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: 125 Temperature: 1.150000 Total energy: -620.499285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.499285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.736229 (E_RNA) where: Base-Base interactions energy: -465.585 where: short stacking energy: -179.901 Base-Backbone interact. energy: -0.001 local terms energy: -155.150159 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.939 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -613.693500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.693500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.243377 (E_RNA) where: Base-Base interactions energy: -459.764 where: short stacking energy: -177.576 Base-Backbone interact. energy: -0.001 local terms energy: -154.585477 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -588.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.881274 (E_RNA) where: Base-Base interactions energy: -447.485 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.008 local terms energy: -145.387925 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -543.756558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858972 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.393 local terms energy: -124.415217 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -602.003667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145884 (E_RNA) where: Base-Base interactions energy: -459.717 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -142.428085 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -48.793 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: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -649.186444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.186444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.417916 (E_RNA) where: Base-Base interactions energy: -481.976 where: short stacking energy: -186.326 Base-Backbone interact. energy: -0.000 local terms energy: -168.160828 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -638.427329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.427329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.690011 (E_RNA) where: Base-Base interactions energy: -478.372 where: short stacking energy: -187.725 Base-Backbone interact. energy: -0.285 local terms energy: -160.033569 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -635.552250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.552250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.757252 (E_RNA) where: Base-Base interactions energy: -474.607 where: short stacking energy: -180.351 Base-Backbone interact. energy: -0.009 local terms energy: -161.140901 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.702 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: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -623.369969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.369969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.714131 (E_RNA) where: Base-Base interactions energy: -475.328 where: short stacking energy: -184.103 Base-Backbone interact. energy: -0.001 local terms energy: -148.385404 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -631.149178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.149178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.397246 (E_RNA) where: Base-Base interactions energy: -473.036 where: short stacking energy: -180.962 Base-Backbone interact. energy: -0.164 local terms energy: -158.197770 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.841 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -613.872647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.872647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.279265 (E_RNA) where: Base-Base interactions energy: -453.785 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.156 local terms energy: -160.337985 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.732 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -608.712349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.566555 (E_RNA) where: Base-Base interactions energy: -465.847 where: short stacking energy: -180.480 Base-Backbone interact. energy: -0.435 local terms energy: -143.717283 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -609.706321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929411 (E_RNA) where: Base-Base interactions energy: -467.707 where: short stacking energy: -181.520 Base-Backbone interact. energy: -0.786 local terms energy: -143.989574 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -585.303449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633749 (E_RNA) where: Base-Base interactions energy: -448.808 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.008 local terms energy: -136.817634 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -49.297 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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -559.584425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279860 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -163.707 Base-Backbone interact. energy: -1.113 local terms energy: -125.979469 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -644.602062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.602062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.710709 (E_RNA) where: Base-Base interactions energy: -480.831 where: short stacking energy: -182.104 Base-Backbone interact. energy: -0.826 local terms energy: -163.053542 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -646.908493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.908493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.310357 (E_RNA) where: Base-Base interactions energy: -487.022 where: short stacking energy: -185.319 Base-Backbone interact. energy: -0.001 local terms energy: -160.287888 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -632.002986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.002986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.177892 (E_RNA) where: Base-Base interactions energy: -476.423 where: short stacking energy: -180.750 Base-Backbone interact. energy: -0.122 local terms energy: -155.632830 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -647.349993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.349993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.457373 (E_RNA) where: Base-Base interactions energy: -483.727 where: short stacking energy: -185.224 Base-Backbone interact. energy: -0.000 local terms energy: -163.730567 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.729 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -621.019443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.019443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.208920 (E_RNA) where: Base-Base interactions energy: -462.870 where: short stacking energy: -175.590 Base-Backbone interact. energy: -0.000 local terms energy: -158.338449 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.849 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -632.449643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.449643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.784823 (E_RNA) where: Base-Base interactions energy: -469.664 where: short stacking energy: -179.879 Base-Backbone interact. energy: -0.124 local terms energy: -162.996859 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -602.286399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.286399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541060 (E_RNA) where: Base-Base interactions energy: -454.799 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.002 local terms energy: -147.740456 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.101 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: 127 Temperature: 1.250000 Total energy: -599.870329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.870329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049367 (E_RNA) where: Base-Base interactions energy: -458.134 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.004 local terms energy: -141.911267 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -47.624 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: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -592.926539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.226569 (E_RNA) where: Base-Base interactions energy: -451.870 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.577 local terms energy: -140.779344 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -51.476 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: 127 Temperature: 1.350000 Total energy: -557.947547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.701833 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.293 local terms energy: -126.720242 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -650.950145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.950145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.117464 (E_RNA) where: Base-Base interactions energy: -487.518 where: short stacking energy: -183.827 Base-Backbone interact. energy: -0.001 local terms energy: -163.598411 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -642.808095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.808095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.949716 (E_RNA) where: Base-Base interactions energy: -485.544 where: short stacking energy: -185.736 Base-Backbone interact. energy: -0.123 local terms energy: -157.283050 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -644.777089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.777089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.851518 (E_RNA) where: Base-Base interactions energy: -482.873 where: short stacking energy: -182.885 Base-Backbone interact. energy: -0.516 local terms energy: -161.462047 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -623.654633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.654633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.272523 (E_RNA) where: Base-Base interactions energy: -472.187 where: short stacking energy: -180.857 Base-Backbone interact. energy: -0.338 local terms energy: -151.747724 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -626.936236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.936236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.008571 (E_RNA) where: Base-Base interactions energy: -461.114 where: short stacking energy: -177.092 Base-Backbone interact. energy: -0.255 local terms energy: -165.640390 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.399 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -621.661384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.661384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.930252 (E_RNA) where: Base-Base interactions energy: -457.061 where: short stacking energy: -181.842 Base-Backbone interact. energy: -1.004 local terms energy: -163.865165 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.635 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -604.722303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.722303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102574 (E_RNA) where: Base-Base interactions energy: -465.000 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.004 local terms energy: -140.097767 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -617.159632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.159632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.888826 (E_RNA) where: Base-Base interactions energy: -466.061 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.404 local terms energy: -151.424635 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -589.059270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.059270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.479167 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.004 local terms energy: -147.461416 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.284 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: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -533.801055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.801055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.780774 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -150.477 Base-Backbone interact. energy: 0.056 local terms energy: -126.720793 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -653.321446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.321446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.335089 (E_RNA) where: Base-Base interactions energy: -484.568 where: short stacking energy: -182.973 Base-Backbone interact. energy: -0.001 local terms energy: -169.727764 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -649.787069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.787069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.834927 (E_RNA) where: Base-Base interactions energy: -492.049 where: short stacking energy: -189.049 Base-Backbone interact. energy: -0.002 local terms energy: -157.784346 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -634.526348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.526348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.807331 (E_RNA) where: Base-Base interactions energy: -484.735 where: short stacking energy: -187.293 Base-Backbone interact. energy: -0.200 local terms energy: -150.724066 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -627.522550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.522550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.725511 (E_RNA) where: Base-Base interactions energy: -467.308 where: short stacking energy: -179.773 Base-Backbone interact. energy: -0.005 local terms energy: -160.518243 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.203 (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: 129 Temperature: 1.100000 Total energy: -615.138248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.138248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.461657 (E_RNA) where: Base-Base interactions energy: -464.457 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.041 local terms energy: -150.963614 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -612.593100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.593100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.196364 (E_RNA) where: Base-Base interactions energy: -464.156 where: short stacking energy: -180.505 Base-Backbone interact. energy: -0.044 local terms energy: -148.997059 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -612.284658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.559441 (E_RNA) where: Base-Base interactions energy: -464.657 where: short stacking energy: -177.696 Base-Backbone interact. energy: -0.617 local terms energy: -147.285660 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -48.453 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -599.423064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.423064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.763670 (E_RNA) where: Base-Base interactions energy: -466.912 where: short stacking energy: -178.478 Base-Backbone interact. energy: -0.003 local terms energy: -134.154856 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -594.740960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783806 (E_RNA) where: Base-Base interactions energy: -450.071 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.077 local terms energy: -144.635923 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -522.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622689 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -144.841 Base-Backbone interact. energy: 0.326 local terms energy: -119.164381 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -652.459671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.459671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.872470 (E_RNA) where: Base-Base interactions energy: -482.028 where: short stacking energy: -190.528 Base-Backbone interact. energy: -0.125 local terms energy: -170.719853 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -48.941 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: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -648.849350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.849350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.052405 (E_RNA) where: Base-Base interactions energy: -486.641 where: short stacking energy: -183.216 Base-Backbone interact. energy: -0.212 local terms energy: -162.199407 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -640.179116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.179116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.445660 (E_RNA) where: Base-Base interactions energy: -481.547 where: short stacking energy: -184.634 Base-Backbone interact. energy: -0.207 local terms energy: -158.691692 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.763 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -629.141354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.141354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.395322 (E_RNA) where: Base-Base interactions energy: -469.298 where: short stacking energy: -178.809 Base-Backbone interact. energy: -0.282 local terms energy: -159.815622 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -48.543 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: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -624.422072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.422072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.718083 (E_RNA) where: Base-Base interactions energy: -471.925 where: short stacking energy: -177.052 Base-Backbone interact. energy: -0.325 local terms energy: -152.467608 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -603.336486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.303645 (E_RNA) where: Base-Base interactions energy: -459.403 where: short stacking energy: -174.427 Base-Backbone interact. energy: -0.041 local terms energy: -144.858789 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -612.949070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.949070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.302510 (E_RNA) where: Base-Base interactions energy: -466.555 where: short stacking energy: -179.414 Base-Backbone interact. energy: -0.002 local terms energy: -146.745398 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -47.610 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: 130 Temperature: 1.250000 Total energy: -595.654350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.865600 (E_RNA) where: Base-Base interactions energy: -449.700 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.017 local terms energy: -147.501614 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -539.981317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.981317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.219294 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.262 local terms energy: -133.074427 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -583.153522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474186 (E_RNA) where: Base-Base interactions energy: -445.362 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.002 local terms energy: -138.109674 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -45.903 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -663.843170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.843170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.843170 (E_RNA) where: Base-Base interactions energy: -491.079 where: short stacking energy: -187.648 Base-Backbone interact. energy: -0.042 local terms energy: -172.723028 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -51.358 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: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -637.395336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.395336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.566386 (E_RNA) where: Base-Base interactions energy: -481.337 where: short stacking energy: -181.796 Base-Backbone interact. energy: -0.400 local terms energy: -155.956591 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.171 (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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -635.069970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.069970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.504796 (E_RNA) where: Base-Base interactions energy: -476.446 where: short stacking energy: -182.286 Base-Backbone interact. energy: -1.217 local terms energy: -157.841242 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -623.681073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.681073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.957321 (E_RNA) where: Base-Base interactions energy: -455.352 where: short stacking energy: -176.727 Base-Backbone interact. energy: -0.002 local terms energy: -168.603389 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.738 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -629.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.257354 (E_RNA) where: Base-Base interactions energy: -468.723 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.532853 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.025 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -626.041964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.041964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.108247 (E_RNA) where: Base-Base interactions energy: -471.959 where: short stacking energy: -176.476 Base-Backbone interact. energy: -0.001 local terms energy: -154.148396 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.216 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -604.621746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.621746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.813557 (E_RNA) where: Base-Base interactions energy: -453.975 where: short stacking energy: -174.208 Base-Backbone interact. energy: -0.050 local terms energy: -150.788555 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -49.447 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: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -557.356197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305036 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.811 local terms energy: -120.239751 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -584.892273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334682 (E_RNA) where: Base-Base interactions energy: -449.928 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.011 local terms energy: -137.053238 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -593.945180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086552 (E_RNA) where: Base-Base interactions energy: -459.000 where: short stacking energy: -175.043 Base-Backbone interact. energy: -0.123 local terms energy: -134.963980 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -47.918 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -653.271740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.271740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.516468 (E_RNA) where: Base-Base interactions energy: -480.812 where: short stacking energy: -182.826 Base-Backbone interact. energy: -0.002 local terms energy: -173.988403 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -647.561018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.561018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.866740 (E_RNA) where: Base-Base interactions energy: -478.932 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.156 local terms energy: -168.778304 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -632.145750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.145750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.300715 (E_RNA) where: Base-Base interactions energy: -477.508 where: short stacking energy: -180.298 Base-Backbone interact. energy: -0.634 local terms energy: -154.158551 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -636.914611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.914611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.951376 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -183.207 Base-Backbone interact. energy: -0.213 local terms energy: -155.820555 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -47.721 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: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -633.339117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.339117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.779951 (E_RNA) where: Base-Base interactions energy: -472.324 where: short stacking energy: -179.514 Base-Backbone interact. energy: -0.001 local terms energy: -161.455413 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -50.483 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -614.982163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.982163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.479220 (E_RNA) where: Base-Base interactions energy: -458.936 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.239 local terms energy: -156.304506 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -601.762361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137873 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.006 local terms energy: -162.027764 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -548.230025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.804234 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.488 local terms energy: -128.621840 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -594.902773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153614 (E_RNA) where: Base-Base interactions energy: -453.338 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.002 local terms energy: -141.813179 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.561 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -584.045486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.045486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133520 (E_RNA) where: Base-Base interactions energy: -448.706 where: short stacking energy: -169.095 Base-Backbone interact. energy: 0.280 local terms energy: -136.022558 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -646.797233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.797233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.295673 (E_RNA) where: Base-Base interactions energy: -485.358 where: short stacking energy: -186.465 Base-Backbone interact. energy: -0.294 local terms energy: -161.644193 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -51.243 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: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -639.794111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.794111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.967440 (E_RNA) where: Base-Base interactions energy: -485.658 where: short stacking energy: -183.472 Base-Backbone interact. energy: -0.576 local terms energy: -153.733329 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -51.131 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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -631.803563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.803563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.949697 (E_RNA) where: Base-Base interactions energy: -471.130 where: short stacking energy: -179.306 Base-Backbone interact. energy: -0.281 local terms energy: -160.538197 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -48.742 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -631.770013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.770013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.032830 (E_RNA) where: Base-Base interactions energy: -472.131 where: short stacking energy: -179.176 Base-Backbone interact. energy: -0.083 local terms energy: -159.818739 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.428 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -629.023430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.023430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.564239 (E_RNA) where: Base-Base interactions energy: -474.199 where: short stacking energy: -181.832 Base-Backbone interact. energy: -0.003 local terms energy: -155.361828 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.650 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -619.012980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.012980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.207821 (E_RNA) where: Base-Base interactions energy: -467.254 where: short stacking energy: -181.498 Base-Backbone interact. energy: -0.001 local terms energy: -151.953495 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -612.590617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.590617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.034835 (E_RNA) where: Base-Base interactions energy: -466.162 where: short stacking energy: -179.515 Base-Backbone interact. energy: 0.111 local terms energy: -146.984173 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.110 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -609.011765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.011765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.439515 (E_RNA) where: Base-Base interactions energy: -464.779 where: short stacking energy: -173.582 Base-Backbone interact. energy: 0.146 local terms energy: -144.806146 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -553.150399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888082 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.484 local terms energy: -132.281032 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -578.321605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.321605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334232 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.091 local terms energy: -138.845643 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -653.378241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.378241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.646309 (E_RNA) where: Base-Base interactions energy: -489.290 where: short stacking energy: -189.195 Base-Backbone interact. energy: -0.125 local terms energy: -164.231125 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -640.304937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.304937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.594160 (E_RNA) where: Base-Base interactions energy: -483.868 where: short stacking energy: -182.769 Base-Backbone interact. energy: -0.003 local terms energy: -156.723689 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -640.047433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.047433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.174565 (E_RNA) where: Base-Base interactions energy: -484.745 where: short stacking energy: -187.854 Base-Backbone interact. energy: -0.003 local terms energy: -155.427109 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -49.192 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -631.521774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.521774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.208147 (E_RNA) where: Base-Base interactions energy: -471.496 where: short stacking energy: -183.146 Base-Backbone interact. energy: -0.151 local terms energy: -160.561139 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.482 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -622.086690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.086690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.218543 (E_RNA) where: Base-Base interactions energy: -464.300 where: short stacking energy: -174.863 Base-Backbone interact. energy: -0.190 local terms energy: -157.728889 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -616.069664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.069664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.540357 (E_RNA) where: Base-Base interactions energy: -461.664 where: short stacking energy: -179.055 Base-Backbone interact. energy: -0.054 local terms energy: -154.822423 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -612.147716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.147716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.432966 (E_RNA) where: Base-Base interactions energy: -465.417 where: short stacking energy: -178.094 Base-Backbone interact. energy: -0.240 local terms energy: -146.775575 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -49.651 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -599.391637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809657 (E_RNA) where: Base-Base interactions energy: -454.457 where: short stacking energy: -177.712 Base-Backbone interact. energy: -0.199 local terms energy: -145.153760 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -49.588 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -591.256232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539620 (E_RNA) where: Base-Base interactions energy: -448.930 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.011 local terms energy: -142.618161 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -528.426133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.426133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.892487 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -160.820 Base-Backbone interact. energy: 1.368 local terms energy: -122.329335 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -654.162549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.162549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.379587 (E_RNA) where: Base-Base interactions energy: -487.552 where: short stacking energy: -186.859 Base-Backbone interact. energy: -0.280 local terms energy: -167.730138 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -646.556175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.556175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.628874 (E_RNA) where: Base-Base interactions energy: -489.303 where: short stacking energy: -184.766 Base-Backbone interact. energy: -0.156 local terms energy: -157.169810 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -633.616316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.616316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.706808 (E_RNA) where: Base-Base interactions energy: -481.011 where: short stacking energy: -185.998 Base-Backbone interact. energy: -0.207 local terms energy: -152.488747 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -634.673905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.673905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.800191 (E_RNA) where: Base-Base interactions energy: -480.924 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.000 local terms energy: -153.875281 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.558 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: 135 Temperature: 1.100000 Total energy: -620.416935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.416935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.646240 (E_RNA) where: Base-Base interactions energy: -470.073 where: short stacking energy: -186.156 Base-Backbone interact. energy: -0.045 local terms energy: -150.528230 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.133 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -610.804304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.804304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.072608 (E_RNA) where: Base-Base interactions energy: -460.333 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.001 local terms energy: -151.959830 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -611.275810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.786954 (E_RNA) where: Base-Base interactions energy: -458.202 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.280 local terms energy: -153.304976 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -597.838085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.838085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107658 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.164 local terms energy: -143.909955 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -594.208021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.697491 (E_RNA) where: Base-Base interactions energy: -444.112 where: short stacking energy: -164.342 Base-Backbone interact. energy: 0.185 local terms energy: -150.770502 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -530.093316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.093316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.680333 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.535 local terms energy: -129.933402 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -647.171057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.171057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.256536 (E_RNA) where: Base-Base interactions energy: -482.275 where: short stacking energy: -177.521 Base-Backbone interact. energy: -0.041 local terms energy: -165.010379 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -640.709748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.709748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.106332 (E_RNA) where: Base-Base interactions energy: -480.547 where: short stacking energy: -182.745 Base-Backbone interact. energy: -0.004 local terms energy: -160.555471 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.251 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: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -635.392392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.392392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.602323 (E_RNA) where: Base-Base interactions energy: -473.450 where: short stacking energy: -179.846 Base-Backbone interact. energy: -0.251 local terms energy: -161.901686 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -625.543363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.543363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.892450 (E_RNA) where: Base-Base interactions energy: -471.487 where: short stacking energy: -181.959 Base-Backbone interact. energy: -0.166 local terms energy: -154.238789 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.295 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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -618.864662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.864662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.375413 (E_RNA) where: Base-Base interactions energy: -470.101 where: short stacking energy: -185.746 Base-Backbone interact. energy: -0.000 local terms energy: -149.273790 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -621.202577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.202577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.307598 (E_RNA) where: Base-Base interactions energy: -462.869 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.206 local terms energy: -158.233007 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.993 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -612.418046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.418046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.531134 (E_RNA) where: Base-Base interactions energy: -467.528 where: short stacking energy: -178.398 Base-Backbone interact. energy: -0.212 local terms energy: -146.554736 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -603.304604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979468 (E_RNA) where: Base-Base interactions energy: -448.593 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.575 local terms energy: -154.810877 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -603.074687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.074687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461872 (E_RNA) where: Base-Base interactions energy: -459.050 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.003 local terms energy: -144.409650 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -48.759 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: 136 Temperature: 1.350000 Total energy: -537.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.445218 (E_RNA) where: Base-Base interactions energy: -408.830 where: short stacking energy: -154.979 Base-Backbone interact. energy: 1.354 local terms energy: -133.969568 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -656.047007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.047007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.114293 (E_RNA) where: Base-Base interactions energy: -488.194 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.002 local terms energy: -168.720040 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -658.018651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.018651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.072897 (E_RNA) where: Base-Base interactions energy: -490.354 where: short stacking energy: -187.297 Base-Backbone interact. energy: -0.042 local terms energy: -167.676843 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.589 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: 137 Temperature: 1.000000 Total energy: -639.448802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.448802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.666185 (E_RNA) where: Base-Base interactions energy: -477.784 where: short stacking energy: -181.228 Base-Backbone interact. energy: -0.001 local terms energy: -161.880845 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.476 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -624.634693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.634693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.678557 (E_RNA) where: Base-Base interactions energy: -474.435 where: short stacking energy: -183.968 Base-Backbone interact. energy: -0.571 local terms energy: -149.672538 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.369 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -613.261049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.261049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.353226 (E_RNA) where: Base-Base interactions energy: -468.520 where: short stacking energy: -183.412 Base-Backbone interact. energy: -0.001 local terms energy: -144.832559 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -48.681 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: 137 Temperature: 1.150000 Total energy: -609.517916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.690210 (E_RNA) where: Base-Base interactions energy: -461.860 where: short stacking energy: -175.393 Base-Backbone interact. energy: 1.449 local terms energy: -149.279034 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.762 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: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -612.988920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.988920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.068767 (E_RNA) where: Base-Base interactions energy: -457.956 where: short stacking energy: -176.133 Base-Backbone interact. energy: -0.709 local terms energy: -154.403355 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -48.812 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: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -609.612008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.848985 (E_RNA) where: Base-Base interactions energy: -462.902 where: short stacking energy: -179.848 Base-Backbone interact. energy: -0.004 local terms energy: -146.943084 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -45.696 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: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -586.078959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.078959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.258878 (E_RNA) where: Base-Base interactions energy: -448.470 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.001 local terms energy: -137.787781 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -46.053 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -551.170403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.170403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558611 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -158.706 Base-Backbone interact. energy: 5.006 local terms energy: -133.409628 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -38.657 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -655.861768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.861768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.972041 (E_RNA) where: Base-Base interactions energy: -485.452 where: short stacking energy: -185.550 Base-Backbone interact. energy: -0.001 local terms energy: -170.519663 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.513 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -644.533005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.533005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.770359 (E_RNA) where: Base-Base interactions energy: -488.476 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.280 local terms energy: -160.217939 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -636.654372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.654372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.751144 (E_RNA) where: Base-Base interactions energy: -480.659 where: short stacking energy: -181.667 Base-Backbone interact. energy: -0.279 local terms energy: -155.812360 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -48.781 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -626.471676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.471676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.499782 (E_RNA) where: Base-Base interactions energy: -476.807 where: short stacking energy: -178.424 Base-Backbone interact. energy: -0.051 local terms energy: -149.640816 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -606.796719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.796719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.881162 (E_RNA) where: Base-Base interactions energy: -462.383 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.004 local terms energy: -144.493892 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.175 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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -619.918638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.918638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.119775 (E_RNA) where: Base-Base interactions energy: -460.265 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.009 local terms energy: -159.846149 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -612.643456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.643456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.890821 (E_RNA) where: Base-Base interactions energy: -459.000 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.216 local terms energy: -153.674713 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -51.204 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: 138 Temperature: 1.250000 Total energy: -601.875877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.875877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317482 (E_RNA) where: Base-Base interactions energy: -457.224 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.046 local terms energy: -145.047498 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.934 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: 138 Temperature: 1.300000 Total energy: -559.137093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.137093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226204 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -165.864 Base-Backbone interact. energy: 4.060 local terms energy: -132.359854 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -595.505513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754889 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.729 local terms energy: -150.226203 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.249 (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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -654.508898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.508898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.663633 (E_RNA) where: Base-Base interactions energy: -483.687 where: short stacking energy: -186.118 Base-Backbone interact. energy: -0.041 local terms energy: -170.935803 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -650.267628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.267628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.484279 (E_RNA) where: Base-Base interactions energy: -485.169 where: short stacking energy: -182.339 Base-Backbone interact. energy: -0.043 local terms energy: -167.741897 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -640.374047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.374047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.548043 (E_RNA) where: Base-Base interactions energy: -479.067 where: short stacking energy: -178.940 Base-Backbone interact. energy: -0.003 local terms energy: -161.478023 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.291 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -598.151413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750205 (E_RNA) where: Base-Base interactions energy: -458.670 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.362 local terms energy: -139.718663 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -44.665 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -628.597836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.597836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.792805 (E_RNA) where: Base-Base interactions energy: -465.829 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.239 local terms energy: -162.725456 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -615.211101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.211101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.300301 (E_RNA) where: Base-Base interactions energy: -471.808 where: short stacking energy: -183.996 Base-Backbone interact. energy: -0.125 local terms energy: -143.368168 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -47.709 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -608.899373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.899373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.123430 (E_RNA) where: Base-Base interactions energy: -465.200 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.238 local terms energy: -143.735281 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -599.857080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211551 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.290 local terms energy: -153.469393 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -541.122993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626115 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.106 local terms energy: -134.830773 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -586.676612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.676612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145346 (E_RNA) where: Base-Base interactions energy: -439.055 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.000 local terms energy: -148.089759 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -46.954 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -647.462553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.462553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.508682 (E_RNA) where: Base-Base interactions energy: -476.160 where: short stacking energy: -181.471 Base-Backbone interact. energy: -0.125 local terms energy: -171.436928 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -647.657471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.657471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.824370 (E_RNA) where: Base-Base interactions energy: -486.577 where: short stacking energy: -187.645 Base-Backbone interact. energy: -0.004 local terms energy: -161.243301 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -639.964383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.964383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.374632 (E_RNA) where: Base-Base interactions energy: -484.380 where: short stacking energy: -186.028 Base-Backbone interact. energy: -0.001 local terms energy: -155.993634 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -49.446 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -610.369213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.369213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.743293 (E_RNA) where: Base-Base interactions energy: -466.512 where: short stacking energy: -178.123 Base-Backbone interact. energy: -0.369 local terms energy: -144.296667 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -623.485549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.485549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.613389 (E_RNA) where: Base-Base interactions energy: -477.870 where: short stacking energy: -184.324 Base-Backbone interact. energy: -0.005 local terms energy: -145.738535 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -623.721043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.721043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.752667 (E_RNA) where: Base-Base interactions energy: -466.969 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.042 local terms energy: -156.741880 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.432 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -595.679335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.679335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727377 (E_RNA) where: Base-Base interactions energy: -451.437 where: short stacking energy: -166.150 Base-Backbone interact. energy: 0.635 local terms energy: -145.235897 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -607.123677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.123677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727429 (E_RNA) where: Base-Base interactions energy: -453.829 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.002 local terms energy: -153.895984 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -599.981908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158292 (E_RNA) where: Base-Base interactions energy: -457.756 where: short stacking energy: -180.282 Base-Backbone interact. energy: -0.547 local terms energy: -141.855650 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.139 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: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -536.698125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.134768 (E_RNA) where: Base-Base interactions energy: -411.180 where: short stacking energy: -158.912 Base-Backbone interact. energy: 0.509 local terms energy: -128.108538 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -650.875881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.875881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.133936 (E_RNA) where: Base-Base interactions energy: -484.943 where: short stacking energy: -182.030 Base-Backbone interact. energy: -0.001 local terms energy: -166.367035 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -650.666292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.666292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.870438 (E_RNA) where: Base-Base interactions energy: -487.353 where: short stacking energy: -187.176 Base-Backbone interact. energy: -0.000 local terms energy: -163.592042 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -638.806287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.806287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.364314 (E_RNA) where: Base-Base interactions energy: -480.127 where: short stacking energy: -185.292 Base-Backbone interact. energy: -0.289 local terms energy: -158.948169 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -632.107206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.107206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.499699 (E_RNA) where: Base-Base interactions energy: -471.407 where: short stacking energy: -183.595 Base-Backbone interact. energy: -0.076 local terms energy: -161.017123 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.023 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -604.289170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.289170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.684108 (E_RNA) where: Base-Base interactions energy: -464.117 where: short stacking energy: -174.687 Base-Backbone interact. energy: 6.509 local terms energy: -147.076813 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -624.902520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.902520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.175933 (E_RNA) where: Base-Base interactions energy: -472.832 where: short stacking energy: -178.494 Base-Backbone interact. energy: -0.007 local terms energy: -152.337704 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -49.216 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -588.780131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.780131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638286 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.068 local terms energy: -144.180584 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -608.464949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.464949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.850539 (E_RNA) where: Base-Base interactions energy: -465.645 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.001 local terms energy: -143.204800 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -621.538397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.538397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.755858 (E_RNA) where: Base-Base interactions energy: -463.261 where: short stacking energy: -181.153 Base-Backbone interact. energy: -0.254 local terms energy: -158.241318 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -50.381 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -521.899497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.899497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.219676 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -150.339 Base-Backbone interact. energy: -1.536 local terms energy: -112.878128 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -660.027993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.027993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.343797 (E_RNA) where: Base-Base interactions energy: -487.752 where: short stacking energy: -187.980 Base-Backbone interact. energy: -0.042 local terms energy: -172.640187 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -647.372402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.372402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.719248 (E_RNA) where: Base-Base interactions energy: -480.023 where: short stacking energy: -183.087 Base-Backbone interact. energy: -0.004 local terms energy: -167.987394 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.347 (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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -633.695113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.695113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.829786 (E_RNA) where: Base-Base interactions energy: -485.887 where: short stacking energy: -187.859 Base-Backbone interact. energy: -0.001 local terms energy: -147.942145 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -47.215 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -631.945347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.945347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.069957 (E_RNA) where: Base-Base interactions energy: -473.567 where: short stacking energy: -182.298 Base-Backbone interact. energy: -0.002 local terms energy: -158.500665 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.180 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -622.455099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.455099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.479596 (E_RNA) where: Base-Base interactions energy: -464.544 where: short stacking energy: -180.137 Base-Backbone interact. energy: -0.042 local terms energy: -158.893592 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -607.241174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.486009 (E_RNA) where: Base-Base interactions energy: -463.345 where: short stacking energy: -179.648 Base-Backbone interact. energy: -0.289 local terms energy: -143.852641 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.434 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -596.824395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.824395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141315 (E_RNA) where: Base-Base interactions energy: -456.133 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.003 local terms energy: -141.737439 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -603.760654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055912 (E_RNA) where: Base-Base interactions energy: -465.143 where: short stacking energy: -179.992 Base-Backbone interact. energy: -0.000 local terms energy: -139.820680 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -602.934956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218562 (E_RNA) where: Base-Base interactions energy: -462.142 where: short stacking energy: -176.934 Base-Backbone interact. energy: -0.004 local terms energy: -141.072934 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -552.897462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.897462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267694 (E_RNA) where: Base-Base interactions energy: -427.141 where: short stacking energy: -161.063 Base-Backbone interact. energy: 1.283 local terms energy: -127.409944 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -39.038 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -648.072137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.072137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.363815 (E_RNA) where: Base-Base interactions energy: -490.182 where: short stacking energy: -188.819 Base-Backbone interact. energy: -0.014 local terms energy: -158.403486 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -640.418688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.418688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.582187 (E_RNA) where: Base-Base interactions energy: -482.088 where: short stacking energy: -180.901 Base-Backbone interact. energy: -0.001 local terms energy: -158.492549 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -630.098497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.098497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.322132 (E_RNA) where: Base-Base interactions energy: -471.675 where: short stacking energy: -175.147 Base-Backbone interact. energy: -0.013 local terms energy: -158.633614 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.267 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: 143 Temperature: 1.050000 Total energy: -630.049698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.049698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.248189 (E_RNA) where: Base-Base interactions energy: -473.748 where: short stacking energy: -179.689 Base-Backbone interact. energy: -0.043 local terms energy: -156.457190 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.738 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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -628.729255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.729255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.955604 (E_RNA) where: Base-Base interactions energy: -472.309 where: short stacking energy: -181.913 Base-Backbone interact. energy: -0.445 local terms energy: -156.201410 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.460 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: 143 Temperature: 1.150000 Total energy: -618.143117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.143117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.491974 (E_RNA) where: Base-Base interactions energy: -459.604 where: short stacking energy: -176.470 Base-Backbone interact. energy: -0.239 local terms energy: -159.504879 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -592.192698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804336 (E_RNA) where: Base-Base interactions energy: -450.436 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.006 local terms energy: -143.394520 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -621.580417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.580417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.742118 (E_RNA) where: Base-Base interactions energy: -462.712 where: short stacking energy: -179.866 Base-Backbone interact. energy: -0.579 local terms energy: -158.451156 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -47.545 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -598.287948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.613022 (E_RNA) where: Base-Base interactions energy: -454.390 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.123 local terms energy: -144.100117 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -46.030 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: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -548.490673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.490673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.900763 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -153.825 Base-Backbone interact. energy: 1.839 local terms energy: -131.127812 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -38.515 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -653.389151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.389151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.468527 (E_RNA) where: Base-Base interactions energy: -490.426 where: short stacking energy: -185.881 Base-Backbone interact. energy: -0.156 local terms energy: -162.886291 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -643.682478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.682478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.045617 (E_RNA) where: Base-Base interactions energy: -484.195 where: short stacking energy: -182.352 Base-Backbone interact. energy: -0.001 local terms energy: -159.849856 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -638.445797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.445797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.938524 (E_RNA) where: Base-Base interactions energy: -474.598 where: short stacking energy: -180.326 Base-Backbone interact. energy: -0.002 local terms energy: -165.370079 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -621.931934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.931934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.299249 (E_RNA) where: Base-Base interactions energy: -476.554 where: short stacking energy: -185.220 Base-Backbone interact. energy: -0.004 local terms energy: -145.740754 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -614.682688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.682688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.827897 (E_RNA) where: Base-Base interactions energy: -470.012 where: short stacking energy: -179.322 Base-Backbone interact. energy: -0.001 local terms energy: -145.919342 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -629.996395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.996395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.309445 (E_RNA) where: Base-Base interactions energy: -477.736 where: short stacking energy: -182.942 Base-Backbone interact. energy: -0.000 local terms energy: -152.572757 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -616.669104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.669104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.809609 (E_RNA) where: Base-Base interactions energy: -462.170 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.060 local terms energy: -154.579325 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -46.284 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -585.705855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.809352 (E_RNA) where: Base-Base interactions energy: -454.026 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.010 local terms energy: -133.273004 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -540.612646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.612646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923454 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -157.388 Base-Backbone interact. energy: 4.658 local terms energy: -120.228359 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -4.594 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -581.108396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.108396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.791194 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.002 local terms energy: -143.748525 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -644.950434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.950434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.022208 (E_RNA) where: Base-Base interactions energy: -483.293 where: short stacking energy: -183.433 Base-Backbone interact. energy: -0.041 local terms energy: -161.687648 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.348 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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -638.538676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.538676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.822232 (E_RNA) where: Base-Base interactions energy: -485.393 where: short stacking energy: -184.404 Base-Backbone interact. energy: -0.246 local terms energy: -153.183583 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -642.805847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.805847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.012525 (E_RNA) where: Base-Base interactions energy: -475.209 where: short stacking energy: -179.387 Base-Backbone interact. energy: -0.000 local terms energy: -167.803490 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -628.694782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.694782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.933288 (E_RNA) where: Base-Base interactions energy: -479.479 where: short stacking energy: -185.412 Base-Backbone interact. energy: -0.001 local terms energy: -150.512710 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -616.580680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.580680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.916704 (E_RNA) where: Base-Base interactions energy: -459.537 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.001 local terms energy: -157.378526 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -618.294770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.294770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.820011 (E_RNA) where: Base-Base interactions energy: -467.268 where: short stacking energy: -179.331 Base-Backbone interact. energy: -0.044 local terms energy: -151.507461 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -609.021071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.021071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.291558 (E_RNA) where: Base-Base interactions energy: -462.428 where: short stacking energy: -177.960 Base-Backbone interact. energy: -0.027 local terms energy: -146.836979 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -50.253 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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -599.237529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649309 (E_RNA) where: Base-Base interactions energy: -458.695 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.001 local terms energy: -141.404248 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -550.809796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.809796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539573 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -156.910 Base-Backbone interact. energy: 1.819 local terms energy: -128.259744 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -599.100971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.100971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.489632 (E_RNA) where: Base-Base interactions energy: -456.352 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.005 local terms energy: -146.631025 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -643.400489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.400489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.400489 (E_RNA) where: Base-Base interactions energy: -479.352 where: short stacking energy: -180.513 Base-Backbone interact. energy: -0.296 local terms energy: -163.752392 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -48.538 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -647.611107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.611107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.763930 (E_RNA) where: Base-Base interactions energy: -484.774 where: short stacking energy: -185.235 Base-Backbone interact. energy: -0.001 local terms energy: -162.989477 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.216 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -634.590179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.590179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.981120 (E_RNA) where: Base-Base interactions energy: -468.091 where: short stacking energy: -179.032 Base-Backbone interact. energy: -0.001 local terms energy: -166.889094 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.381 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -639.942609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.942609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.070514 (E_RNA) where: Base-Base interactions energy: -488.414 where: short stacking energy: -187.485 Base-Backbone interact. energy: -0.243 local terms energy: -151.413303 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -46.796 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -623.280297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.280297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.517195 (E_RNA) where: Base-Base interactions energy: -458.789 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.123 local terms energy: -165.136246 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -617.669178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.669178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.896172 (E_RNA) where: Base-Base interactions energy: -472.589 where: short stacking energy: -181.047 Base-Backbone interact. energy: -0.004 local terms energy: -145.303245 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -48.212 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -610.664702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.664702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.123956 (E_RNA) where: Base-Base interactions energy: -456.852 where: short stacking energy: -178.224 Base-Backbone interact. energy: -0.403 local terms energy: -153.868960 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.076 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -602.121805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.121805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.459688 (E_RNA) where: Base-Base interactions energy: -457.870 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.256 local terms energy: -147.418375 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -559.237066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.890645 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -152.677 Base-Backbone interact. energy: 0.906 local terms energy: -141.475575 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -583.540434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918678 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.043 local terms energy: -144.681001 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -649.391895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.391895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.606239 (E_RNA) where: Base-Base interactions energy: -489.959 where: short stacking energy: -186.871 Base-Backbone interact. energy: -0.124 local terms energy: -159.887564 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.214 (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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -643.238206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.238206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.280200 (E_RNA) where: Base-Base interactions energy: -486.527 where: short stacking energy: -184.828 Base-Backbone interact. energy: -0.240 local terms energy: -156.513726 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.862 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -642.036080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.036080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.048527 (E_RNA) where: Base-Base interactions energy: -484.308 where: short stacking energy: -189.680 Base-Backbone interact. energy: -0.000 local terms energy: -157.740071 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -47.936 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -640.080694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.080694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.139091 (E_RNA) where: Base-Base interactions energy: -476.467 where: short stacking energy: -179.348 Base-Backbone interact. energy: -0.001 local terms energy: -163.670846 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.575 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -624.614252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.614252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.010361 (E_RNA) where: Base-Base interactions energy: -476.471 where: short stacking energy: -183.943 Base-Backbone interact. energy: -0.001 local terms energy: -148.538042 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -612.377573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.377573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.912194 (E_RNA) where: Base-Base interactions energy: -462.386 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.261 local terms energy: -150.265035 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -602.986081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.986081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.565199 (E_RNA) where: Base-Base interactions energy: -461.884 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.632 local terms energy: -141.049749 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -601.103577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.103577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643226 (E_RNA) where: Base-Base interactions energy: -461.426 where: short stacking energy: -171.183 Base-Backbone interact. energy: -1.150 local terms energy: -139.790989 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -550.826250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.826250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981944 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.078 local terms energy: -129.332402 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -584.877477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.877477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.055619 (E_RNA) where: Base-Base interactions energy: -455.806 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.197 local terms energy: -129.976075 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -646.480572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.480572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.721853 (E_RNA) where: Base-Base interactions energy: -475.195 where: short stacking energy: -180.351 Base-Backbone interact. energy: -0.002 local terms energy: -171.616445 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -640.426404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.426404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.564247 (E_RNA) where: Base-Base interactions energy: -475.995 where: short stacking energy: -181.510 Base-Backbone interact. energy: -0.260 local terms energy: -164.309516 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -643.021061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.021061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.346381 (E_RNA) where: Base-Base interactions energy: -474.452 where: short stacking energy: -182.317 Base-Backbone interact. energy: -0.279 local terms energy: -168.615478 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -630.518863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.518863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.142212 (E_RNA) where: Base-Base interactions energy: -472.236 where: short stacking energy: -179.054 Base-Backbone interact. energy: -0.000 local terms energy: -158.905443 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -620.909300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.909300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.987917 (E_RNA) where: Base-Base interactions energy: -464.259 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.008 local terms energy: -156.721314 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -617.717806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.717806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.907300 (E_RNA) where: Base-Base interactions energy: -465.822 where: short stacking energy: -182.410 Base-Backbone interact. energy: -0.223 local terms energy: -151.862523 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.037 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -609.874335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.874335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090323 (E_RNA) where: Base-Base interactions energy: -460.472 where: short stacking energy: -176.961 Base-Backbone interact. energy: -0.211 local terms energy: -150.640436 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -602.434037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.434037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907290 (E_RNA) where: Base-Base interactions energy: -452.655 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.219 local terms energy: -150.032860 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -586.528192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823819 (E_RNA) where: Base-Base interactions energy: -456.336 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.010 local terms energy: -130.478191 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -45.896 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -557.797920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.797920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.629403 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.961 local terms energy: -138.181821 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -649.882067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.882067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.072338 (E_RNA) where: Base-Base interactions energy: -483.262 where: short stacking energy: -184.805 Base-Backbone interact. energy: -0.003 local terms energy: -166.807529 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -649.433300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.433300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.552166 (E_RNA) where: Base-Base interactions energy: -478.669 where: short stacking energy: -179.785 Base-Backbone interact. energy: -0.657 local terms energy: -170.226775 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -51.036 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: 149 Temperature: 1.000000 Total energy: -632.531404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.531404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.916039 (E_RNA) where: Base-Base interactions energy: -469.300 where: short stacking energy: -181.469 Base-Backbone interact. energy: -0.002 local terms energy: -163.613618 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -634.315457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.315457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.072435 (E_RNA) where: Base-Base interactions energy: -470.697 where: short stacking energy: -181.773 Base-Backbone interact. energy: -0.696 local terms energy: -163.679670 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -627.907389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.907389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.039203 (E_RNA) where: Base-Base interactions energy: -475.030 where: short stacking energy: -177.405 Base-Backbone interact. energy: -0.002 local terms energy: -153.007683 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.497 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -618.116385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.116385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.507481 (E_RNA) where: Base-Base interactions energy: -464.777 where: short stacking energy: -176.794 Base-Backbone interact. energy: -0.001 local terms energy: -154.094435 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -608.631305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.631305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.688103 (E_RNA) where: Base-Base interactions energy: -467.572 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.304 local terms energy: -140.812056 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -48.386 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -595.038108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612773 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -170.034 Base-Backbone interact. energy: 1.149 local terms energy: -152.709504 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -592.681996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836309 (E_RNA) where: Base-Base interactions energy: -454.237 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.284 local terms energy: -138.315456 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.954 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -551.399533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.399533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.942023 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -151.850 Base-Backbone interact. energy: 0.963 local terms energy: -129.418521 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -37.971 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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -652.163070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.163070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.441892 (E_RNA) where: Base-Base interactions energy: -483.506 where: short stacking energy: -182.296 Base-Backbone interact. energy: -0.075 local terms energy: -168.860699 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -643.872283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.872283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.044028 (E_RNA) where: Base-Base interactions energy: -486.373 where: short stacking energy: -187.384 Base-Backbone interact. energy: -0.291 local terms energy: -157.380165 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -634.160242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.160242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.317053 (E_RNA) where: Base-Base interactions energy: -475.748 where: short stacking energy: -184.022 Base-Backbone interact. energy: -0.041 local terms energy: -158.527882 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -645.620633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.620633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.817695 (E_RNA) where: Base-Base interactions energy: -476.526 where: short stacking energy: -182.338 Base-Backbone interact. energy: -0.156 local terms energy: -169.135483 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -51.689 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -622.371469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.371469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.659915 (E_RNA) where: Base-Base interactions energy: -467.856 where: short stacking energy: -179.709 Base-Backbone interact. energy: -0.001 local terms energy: -155.312162 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -615.064496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.064496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.559817 (E_RNA) where: Base-Base interactions energy: -462.146 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.211 local terms energy: -153.202801 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -606.533208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.533208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.809017 (E_RNA) where: Base-Base interactions energy: -466.128 where: short stacking energy: -178.277 Base-Backbone interact. energy: -0.005 local terms energy: -140.676081 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -47.516 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -618.024823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.024823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.429394 (E_RNA) where: Base-Base interactions energy: -470.157 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.697 local terms energy: -147.575404 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.848 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: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -592.412063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.131200 (E_RNA) where: Base-Base interactions energy: -450.775 where: short stacking energy: -177.104 Base-Backbone interact. energy: -0.293 local terms energy: -142.062542 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -540.155186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.155186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.345426 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -155.004 Base-Backbone interact. energy: 3.519 local terms energy: -128.510990 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -653.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.944522 (E_RNA) where: Base-Base interactions energy: -485.433 where: short stacking energy: -184.653 Base-Backbone interact. energy: -0.018 local terms energy: -168.493740 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -635.097729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.097729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.346864 (E_RNA) where: Base-Base interactions energy: -472.882 where: short stacking energy: -180.917 Base-Backbone interact. energy: -0.009 local terms energy: -162.455402 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -645.621568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.621568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.639522 (E_RNA) where: Base-Base interactions energy: -481.943 where: short stacking energy: -180.922 Base-Backbone interact. energy: -0.044 local terms energy: -163.653074 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.924 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -639.523858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.523858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.540699 (E_RNA) where: Base-Base interactions energy: -479.265 where: short stacking energy: -182.688 Base-Backbone interact. energy: -0.000 local terms energy: -160.275393 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -46.689 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -624.546524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.546524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.018966 (E_RNA) where: Base-Base interactions energy: -470.457 where: short stacking energy: -182.053 Base-Backbone interact. energy: -0.011 local terms energy: -154.551015 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -618.605437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.605437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.699601 (E_RNA) where: Base-Base interactions energy: -469.358 where: short stacking energy: -177.896 Base-Backbone interact. energy: -0.001 local terms energy: -149.340621 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.398 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: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -603.395726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.821294 (E_RNA) where: Base-Base interactions energy: -457.069 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.989 local terms energy: -145.763087 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -46.996 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: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -594.185609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.185609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.676972 (E_RNA) where: Base-Base interactions energy: -457.309 where: short stacking energy: -178.620 Base-Backbone interact. energy: -0.326 local terms energy: -137.042033 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -594.083049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518531 (E_RNA) where: Base-Base interactions energy: -457.503 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.575 local terms energy: -136.439780 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -555.628273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505919 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -155.491 Base-Backbone interact. energy: 0.588 local terms energy: -137.075420 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -647.893313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.893313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.058515 (E_RNA) where: Base-Base interactions energy: -479.038 where: short stacking energy: -183.289 Base-Backbone interact. energy: -0.002 local terms energy: -169.017679 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.421 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -648.637658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.637658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.743269 (E_RNA) where: Base-Base interactions energy: -487.440 where: short stacking energy: -188.553 Base-Backbone interact. energy: -0.005 local terms energy: -161.297442 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -649.337263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.337263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.726676 (E_RNA) where: Base-Base interactions energy: -475.111 where: short stacking energy: -181.327 Base-Backbone interact. energy: -0.043 local terms energy: -174.572290 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -645.285965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.285965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.299087 (E_RNA) where: Base-Base interactions energy: -485.123 where: short stacking energy: -182.580 Base-Backbone interact. energy: -0.280 local terms energy: -159.896641 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.167 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -620.707505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.707505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.956274 (E_RNA) where: Base-Base interactions energy: -466.781 where: short stacking energy: -177.978 Base-Backbone interact. energy: -0.002 local terms energy: -154.173356 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.033 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -625.753126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.753126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.887105 (E_RNA) where: Base-Base interactions energy: -461.456 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.192 local terms energy: -164.238459 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -596.580082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.580082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911014 (E_RNA) where: Base-Base interactions energy: -452.036 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.007 local terms energy: -144.867846 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -606.897302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.897302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.291640 (E_RNA) where: Base-Base interactions energy: -459.461 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.578 local terms energy: -147.252346 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.557 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -596.937559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.937559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078690 (E_RNA) where: Base-Base interactions energy: -448.755 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.289 local terms energy: -148.034606 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.325 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -537.640288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.640288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.859711 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -152.746 Base-Backbone interact. energy: -1.620 local terms energy: -121.262999 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -646.868512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.868512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.961161 (E_RNA) where: Base-Base interactions energy: -487.519 where: short stacking energy: -182.087 Base-Backbone interact. energy: -0.001 local terms energy: -159.441128 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -656.401522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.401522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.459215 (E_RNA) where: Base-Base interactions energy: -488.504 where: short stacking energy: -185.299 Base-Backbone interact. energy: -0.002 local terms energy: -167.954068 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -639.851763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.186497 (E_RNA) where: Base-Base interactions energy: -476.358 where: short stacking energy: -186.229 Base-Backbone interact. energy: -0.001 local terms energy: -163.827548 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -635.115316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.115316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.250867 (E_RNA) where: Base-Base interactions energy: -479.647 where: short stacking energy: -180.709 Base-Backbone interact. energy: -0.002 local terms energy: -155.601841 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -624.464245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.464245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.901966 (E_RNA) where: Base-Base interactions energy: -463.921 where: short stacking energy: -175.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.980173 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -606.438320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597485 (E_RNA) where: Base-Base interactions energy: -457.753 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.289 local terms energy: -148.555080 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.044 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -613.209072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.209072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404363 (E_RNA) where: Base-Base interactions energy: -468.475 where: short stacking energy: -176.449 Base-Backbone interact. energy: -0.001 local terms energy: -144.927938 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.751 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -598.204732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.204732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340249 (E_RNA) where: Base-Base interactions energy: -457.785 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.006 local terms energy: -140.549262 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.103 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -581.895246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379124 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.486 local terms energy: -138.060827 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -536.897228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.897228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847340 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.295 local terms energy: -127.169497 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -658.276367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.276367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.357772 (E_RNA) where: Base-Base interactions energy: -483.227 where: short stacking energy: -183.028 Base-Backbone interact. energy: -0.238 local terms energy: -174.892504 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -645.551208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.551208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.789398 (E_RNA) where: Base-Base interactions energy: -479.672 where: short stacking energy: -186.584 Base-Backbone interact. energy: -0.001 local terms energy: -166.116453 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -643.475869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.475869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.634359 (E_RNA) where: Base-Base interactions energy: -476.355 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.240 local terms energy: -167.039873 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.468 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -626.398136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.398136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.761160 (E_RNA) where: Base-Base interactions energy: -473.128 where: short stacking energy: -176.448 Base-Backbone interact. energy: -0.148 local terms energy: -153.679713 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -624.502426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.502426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.803185 (E_RNA) where: Base-Base interactions energy: -474.324 where: short stacking energy: -182.086 Base-Backbone interact. energy: -0.001 local terms energy: -150.477459 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.422 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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -619.881289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.881289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.064344 (E_RNA) where: Base-Base interactions energy: -467.636 where: short stacking energy: -175.385 Base-Backbone interact. energy: -0.042 local terms energy: -152.386114 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.935 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -607.999091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.301681 (E_RNA) where: Base-Base interactions energy: -452.134 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.157 local terms energy: -156.010505 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -611.368811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.368811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.700988 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.578 local terms energy: -157.109642 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -594.365777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.687306 (E_RNA) where: Base-Base interactions energy: -455.321 where: short stacking energy: -181.994 Base-Backbone interact. energy: -0.297 local terms energy: -139.069244 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -47.070 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: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -536.130910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.130910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858250 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -146.639 Base-Backbone interact. energy: 2.267 local terms energy: -133.574994 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -652.725865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.725865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.126354 (E_RNA) where: Base-Base interactions energy: -483.938 where: short stacking energy: -188.978 Base-Backbone interact. energy: -0.560 local terms energy: -168.628389 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -647.041496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.041496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.335857 (E_RNA) where: Base-Base interactions energy: -482.114 where: short stacking energy: -181.594 Base-Backbone interact. energy: -0.041 local terms energy: -165.180841 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.611 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -635.490130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.490130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.510928 (E_RNA) where: Base-Base interactions energy: -479.055 where: short stacking energy: -185.483 Base-Backbone interact. energy: -0.000 local terms energy: -156.455920 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -47.610 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -628.234938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.234938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.520704 (E_RNA) where: Base-Base interactions energy: -471.280 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.002 local terms energy: -157.238889 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.360 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: 155 Temperature: 1.100000 Total energy: -614.074150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.074150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.371632 (E_RNA) where: Base-Base interactions energy: -461.889 where: short stacking energy: -178.388 Base-Backbone interact. energy: -0.007 local terms energy: -152.475194 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -603.116070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.116070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449333 (E_RNA) where: Base-Base interactions energy: -467.424 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.002 local terms energy: -136.023462 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -50.639 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -608.173310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.173310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345109 (E_RNA) where: Base-Base interactions energy: -464.269 where: short stacking energy: -180.159 Base-Backbone interact. energy: -0.001 local terms energy: -144.074736 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -50.503 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -593.652055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061819 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.241 local terms energy: -143.043205 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -593.184733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.184733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.500095 (E_RNA) where: Base-Base interactions energy: -455.676 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.126 local terms energy: -137.915397 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -545.755961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.755961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630783 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -155.312 Base-Backbone interact. energy: 1.374 local terms energy: -125.983705 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.875 (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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -646.809907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.809907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.879225 (E_RNA) where: Base-Base interactions energy: -477.586 where: short stacking energy: -182.585 Base-Backbone interact. energy: -0.053 local terms energy: -169.240932 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.839 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -653.439755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.439755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.646142 (E_RNA) where: Base-Base interactions energy: -488.203 where: short stacking energy: -187.663 Base-Backbone interact. energy: -0.001 local terms energy: -165.442160 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -636.763275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.763275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.918989 (E_RNA) where: Base-Base interactions energy: -472.798 where: short stacking energy: -181.595 Base-Backbone interact. energy: -0.001 local terms energy: -164.120763 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.699 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -637.257933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.257933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.785268 (E_RNA) where: Base-Base interactions energy: -472.771 where: short stacking energy: -184.746 Base-Backbone interact. energy: -0.168 local terms energy: -164.846216 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -628.220499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.220499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.364993 (E_RNA) where: Base-Base interactions energy: -474.602 where: short stacking energy: -180.381 Base-Backbone interact. energy: -0.042 local terms energy: -153.721807 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -618.886133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.886133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.997957 (E_RNA) where: Base-Base interactions energy: -454.100 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.238 local terms energy: -165.070661 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -605.795168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.135037 (E_RNA) where: Base-Base interactions energy: -462.100 where: short stacking energy: -183.151 Base-Backbone interact. energy: -0.000 local terms energy: -144.034186 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.896 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -612.189685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.189685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.972047 (E_RNA) where: Base-Base interactions energy: -461.630 where: short stacking energy: -177.228 Base-Backbone interact. energy: 1.462 local terms energy: -152.804041 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -592.354474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048633 (E_RNA) where: Base-Base interactions energy: -446.509 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.469 local terms energy: -146.070924 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.624 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -540.405582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.405582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.443297 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.852 local terms energy: -128.646191 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -649.295859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.295859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.497715 (E_RNA) where: Base-Base interactions energy: -491.122 where: short stacking energy: -187.547 Base-Backbone interact. energy: -0.003 local terms energy: -158.372929 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -652.848229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.848229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.079737 (E_RNA) where: Base-Base interactions energy: -486.961 where: short stacking energy: -188.013 Base-Backbone interact. energy: -0.123 local terms energy: -165.995851 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -51.542 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -646.933554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.933554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.188115 (E_RNA) where: Base-Base interactions energy: -484.490 where: short stacking energy: -181.396 Base-Backbone interact. energy: -0.000 local terms energy: -162.697458 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.732 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: 157 Temperature: 1.050000 Total energy: -630.687306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.687306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.040326 (E_RNA) where: Base-Base interactions energy: -465.088 where: short stacking energy: -178.183 Base-Backbone interact. energy: -0.028 local terms energy: -165.924217 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -627.571930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.571930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.038982 (E_RNA) where: Base-Base interactions energy: -469.963 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.013 local terms energy: -158.063024 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -621.128120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.128120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.348760 (E_RNA) where: Base-Base interactions energy: -475.638 where: short stacking energy: -181.206 Base-Backbone interact. energy: -0.042 local terms energy: -145.668569 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.533 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -610.943565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.943565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.080023 (E_RNA) where: Base-Base interactions energy: -461.748 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.166 local terms energy: -149.239871 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -614.852172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.852172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.043744 (E_RNA) where: Base-Base interactions energy: -465.900 where: short stacking energy: -179.766 Base-Backbone interact. energy: -0.909 local terms energy: -148.234715 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.428 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -594.526279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955756 (E_RNA) where: Base-Base interactions energy: -454.157 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.731 local terms energy: -140.068602 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -46.046 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -545.742614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.742614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.251528 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -159.915 Base-Backbone interact. energy: -1.239 local terms energy: -126.762525 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -40.348 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: 158 Temperature: 0.900000 Total energy: -651.164820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.164820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.284779 (E_RNA) where: Base-Base interactions energy: -483.772 where: short stacking energy: -183.105 Base-Backbone interact. energy: -0.257 local terms energy: -167.255509 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.386 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -646.216400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.216400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.398731 (E_RNA) where: Base-Base interactions energy: -478.325 where: short stacking energy: -184.940 Base-Backbone interact. energy: -0.000 local terms energy: -168.073716 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -51.669 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -647.565911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.565911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.833473 (E_RNA) where: Base-Base interactions energy: -489.445 where: short stacking energy: -192.512 Base-Backbone interact. energy: -0.001 local terms energy: -158.388259 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -628.275449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.275449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.425431 (E_RNA) where: Base-Base interactions energy: -470.867 where: short stacking energy: -176.951 Base-Backbone interact. energy: -0.424 local terms energy: -157.134104 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -620.000264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.000264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.418945 (E_RNA) where: Base-Base interactions energy: -468.297 where: short stacking energy: -180.500 Base-Backbone interact. energy: -0.000 local terms energy: -152.121212 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.587 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -628.669072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.669072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.058640 (E_RNA) where: Base-Base interactions energy: -472.723 where: short stacking energy: -181.452 Base-Backbone interact. energy: -0.364 local terms energy: -155.971328 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -613.478986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.478986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.039548 (E_RNA) where: Base-Base interactions energy: -466.271 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.003 local terms energy: -147.933204 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -602.978096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.978096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.248692 (E_RNA) where: Base-Base interactions energy: -457.581 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.001 local terms energy: -145.667212 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -603.137075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.137075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.472997 (E_RNA) where: Base-Base interactions energy: -452.395 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.010 local terms energy: -151.068091 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -558.699884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.699884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.163716 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.557 local terms energy: -143.730843 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -656.571501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.571501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.883050 (E_RNA) where: Base-Base interactions energy: -492.992 where: short stacking energy: -187.957 Base-Backbone interact. energy: -0.002 local terms energy: -163.889504 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -51.123 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: 159 Temperature: 0.950000 Total energy: -651.812453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.812453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.246844 (E_RNA) where: Base-Base interactions energy: -482.672 where: short stacking energy: -184.757 Base-Backbone interact. energy: -0.000 local terms energy: -169.574193 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -637.658880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.658880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.800108 (E_RNA) where: Base-Base interactions energy: -482.078 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.603650 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -627.244002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.244002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.473619 (E_RNA) where: Base-Base interactions energy: -468.895 where: short stacking energy: -176.837 Base-Backbone interact. energy: -0.001 local terms energy: -158.578314 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.987 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: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -623.735218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.735218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.131990 (E_RNA) where: Base-Base interactions energy: -471.459 where: short stacking energy: -179.855 Base-Backbone interact. energy: -0.002 local terms energy: -152.670860 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -609.571065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.571065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.101731 (E_RNA) where: Base-Base interactions energy: -463.406 where: short stacking energy: -179.686 Base-Backbone interact. energy: -0.441 local terms energy: -146.254983 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -48.898 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -601.959612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.628754 (E_RNA) where: Base-Base interactions energy: -454.372 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.001 local terms energy: -148.256188 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -48.651 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -609.095313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.095313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.262951 (E_RNA) where: Base-Base interactions energy: -459.274 where: short stacking energy: -180.200 Base-Backbone interact. energy: -0.160 local terms energy: -149.828698 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.084 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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -588.891199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470403 (E_RNA) where: Base-Base interactions energy: -458.218 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.575 local terms energy: -130.677188 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -46.282 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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -550.605637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.346613 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -146.786 Base-Backbone interact. energy: 0.024 local terms energy: -133.904324 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -652.095565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.095565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.545988 (E_RNA) where: Base-Base interactions energy: -490.812 where: short stacking energy: -189.030 Base-Backbone interact. energy: -0.577 local terms energy: -161.157706 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -651.437579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.437579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.819905 (E_RNA) where: Base-Base interactions energy: -479.144 where: short stacking energy: -187.746 Base-Backbone interact. energy: -0.041 local terms energy: -172.634806 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -637.616709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.616709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.820871 (E_RNA) where: Base-Base interactions energy: -482.787 where: short stacking energy: -185.979 Base-Backbone interact. energy: -0.163 local terms energy: -154.871609 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -52.213 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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -638.699208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.699208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.907466 (E_RNA) where: Base-Base interactions energy: -473.013 where: short stacking energy: -181.049 Base-Backbone interact. energy: -0.044 local terms energy: -165.850825 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.666 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: 160 Temperature: 1.100000 Total energy: -625.876870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.876870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.023900 (E_RNA) where: Base-Base interactions energy: -470.417 where: short stacking energy: -181.352 Base-Backbone interact. energy: -0.000 local terms energy: -155.606187 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -46.950 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: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -615.585159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.585159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.795204 (E_RNA) where: Base-Base interactions energy: -460.122 where: short stacking energy: -175.140 Base-Backbone interact. energy: -0.002 local terms energy: -155.671882 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -47.419 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -598.113408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.539604 (E_RNA) where: Base-Base interactions energy: -453.840 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.176 local terms energy: -144.522843 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -48.715 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -602.769441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.136399 (E_RNA) where: Base-Base interactions energy: -457.949 where: short stacking energy: -176.004 Base-Backbone interact. energy: -0.002 local terms energy: -145.184625 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.017 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -551.686259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.686259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.616538 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -158.886 Base-Backbone interact. energy: 0.521 local terms energy: -121.001028 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -584.883046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.883046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229201 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.178 local terms energy: -140.972124 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -46.313 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: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -653.631673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.631673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.851596 (E_RNA) where: Base-Base interactions energy: -489.136 where: short stacking energy: -188.488 Base-Backbone interact. energy: -0.000 local terms energy: -164.714690 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -51.934 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -649.572739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.572739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.670740 (E_RNA) where: Base-Base interactions energy: -481.087 where: short stacking energy: -180.041 Base-Backbone interact. energy: -0.001 local terms energy: -168.582895 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.615 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -638.606383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.606383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.773110 (E_RNA) where: Base-Base interactions energy: -472.958 where: short stacking energy: -177.705 Base-Backbone interact. energy: -0.000 local terms energy: -165.815040 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.055 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -631.802586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.802586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.085405 (E_RNA) where: Base-Base interactions energy: -471.998 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.002 local terms energy: -160.084817 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -616.696242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.696242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.285298 (E_RNA) where: Base-Base interactions energy: -464.596 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.000 local terms energy: -152.688946 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -619.047360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.047360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.294015 (E_RNA) where: Base-Base interactions energy: -468.139 where: short stacking energy: -175.756 Base-Backbone interact. energy: -0.122 local terms energy: -151.032496 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -611.848546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.848546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.027200 (E_RNA) where: Base-Base interactions energy: -470.670 where: short stacking energy: -181.857 Base-Backbone interact. energy: -0.001 local terms energy: -141.355753 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -597.075974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.313198 (E_RNA) where: Base-Base interactions energy: -449.644 where: short stacking energy: -175.617 Base-Backbone interact. energy: -0.245 local terms energy: -147.423805 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.378 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: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -579.095202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.095202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.440572 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -166.786 Base-Backbone interact. energy: 0.860 local terms energy: -146.354538 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -594.743453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317851 (E_RNA) where: Base-Base interactions energy: -446.368 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.647 local terms energy: -148.302588 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.924 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -658.077220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.077220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.320898 (E_RNA) where: Base-Base interactions energy: -483.855 where: short stacking energy: -185.192 Base-Backbone interact. energy: -0.193 local terms energy: -174.272405 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -643.487485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.487485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.657330 (E_RNA) where: Base-Base interactions energy: -487.270 where: short stacking energy: -193.110 Base-Backbone interact. energy: -0.000 local terms energy: -156.387543 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -50.085 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -632.642866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.642866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.734701 (E_RNA) where: Base-Base interactions energy: -483.265 where: short stacking energy: -183.818 Base-Backbone interact. energy: -0.243 local terms energy: -149.227444 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.552 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -629.881782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.881782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.043486 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -181.397 Base-Backbone interact. energy: -0.165 local terms energy: -155.117210 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -622.740813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.740813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.108469 (E_RNA) where: Base-Base interactions energy: -469.050 where: short stacking energy: -182.657 Base-Backbone interact. energy: -0.003 local terms energy: -154.056039 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -606.829421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.829421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122174 (E_RNA) where: Base-Base interactions energy: -466.027 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.041 local terms energy: -141.054108 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -47.959 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -615.143221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.143221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632013 (E_RNA) where: Base-Base interactions energy: -470.229 where: short stacking energy: -176.984 Base-Backbone interact. energy: -0.006 local terms energy: -145.396693 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.126 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -613.693712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.693712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.819411 (E_RNA) where: Base-Base interactions energy: -464.925 where: short stacking energy: -177.685 Base-Backbone interact. energy: -0.609 local terms energy: -148.285812 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.824 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -589.985252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.985252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.389250 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.227 local terms energy: -141.877816 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -558.389327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.134377 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.184 local terms energy: -133.743555 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -650.379414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.379414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.689542 (E_RNA) where: Base-Base interactions energy: -484.793 where: short stacking energy: -186.565 Base-Backbone interact. energy: -0.089 local terms energy: -165.808014 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -51.578 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -640.129757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.129757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.377521 (E_RNA) where: Base-Base interactions energy: -477.323 where: short stacking energy: -185.606 Base-Backbone interact. energy: -0.002 local terms energy: -163.052381 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.946 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -637.497400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.497400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.627352 (E_RNA) where: Base-Base interactions energy: -476.785 where: short stacking energy: -182.640 Base-Backbone interact. energy: -0.005 local terms energy: -160.837912 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -625.794314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.794314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.939812 (E_RNA) where: Base-Base interactions energy: -474.810 where: short stacking energy: -177.754 Base-Backbone interact. energy: -0.002 local terms energy: -151.127772 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -50.542 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: 163 Temperature: 1.100000 Total energy: -626.958409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.958409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.355779 (E_RNA) where: Base-Base interactions energy: -469.084 where: short stacking energy: -181.286 Base-Backbone interact. energy: -0.044 local terms energy: -159.661774 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -621.546236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.546236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134566 (E_RNA) where: Base-Base interactions energy: -468.820 where: short stacking energy: -184.133 Base-Backbone interact. energy: -0.576 local terms energy: -152.738282 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -592.685654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.685654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897883 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.001 local terms energy: -147.380783 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.488 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -606.452878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.452878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.562150 (E_RNA) where: Base-Base interactions energy: -467.919 where: short stacking energy: -176.133 Base-Backbone interact. energy: -0.002 local terms energy: -138.641632 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -46.219 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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -599.445493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.067475 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.001 local terms energy: -154.355658 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -48.530 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: 163 Temperature: 1.350000 Total energy: -533.333398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.333398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.968789 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -151.926 Base-Backbone interact. energy: 0.044 local terms energy: -128.235507 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -656.109019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.109019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.203474 (E_RNA) where: Base-Base interactions energy: -489.901 where: short stacking energy: -184.804 Base-Backbone interact. energy: -0.000 local terms energy: -166.302511 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -51.302 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -653.477836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.477836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.912627 (E_RNA) where: Base-Base interactions energy: -484.676 where: short stacking energy: -187.633 Base-Backbone interact. energy: -0.157 local terms energy: -169.079845 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.377 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -633.739618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.739618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.866731 (E_RNA) where: Base-Base interactions energy: -467.543 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.001 local terms energy: -166.322453 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -641.754305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.754305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.980975 (E_RNA) where: Base-Base interactions energy: -484.487 where: short stacking energy: -187.132 Base-Backbone interact. energy: -0.394 local terms energy: -157.100183 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -621.742029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.742029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.283082 (E_RNA) where: Base-Base interactions energy: -466.324 where: short stacking energy: -179.111 Base-Backbone interact. energy: -0.206 local terms energy: -155.753480 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -46.239 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -618.134458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.134458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.708568 (E_RNA) where: Base-Base interactions energy: -465.177 where: short stacking energy: -178.214 Base-Backbone interact. energy: -0.576 local terms energy: -152.956508 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -612.900717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.900717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.276200 (E_RNA) where: Base-Base interactions energy: -464.182 where: short stacking energy: -179.687 Base-Backbone interact. energy: -0.042 local terms energy: -149.051380 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -588.574370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.574370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703098 (E_RNA) where: Base-Base interactions energy: -447.964 where: short stacking energy: -174.670 Base-Backbone interact. energy: -0.001 local terms energy: -140.738173 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -41.983 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -596.352876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.352876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953227 (E_RNA) where: Base-Base interactions energy: -456.986 where: short stacking energy: -177.360 Base-Backbone interact. energy: -0.043 local terms energy: -139.923748 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -46.719 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: 164 Temperature: 1.350000 Total energy: -548.545546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.545546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.157016 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -154.092 Base-Backbone interact. energy: 2.969 local terms energy: -132.730979 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -657.824734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.824734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.095782 (E_RNA) where: Base-Base interactions energy: -488.506 where: short stacking energy: -183.709 Base-Backbone interact. energy: -0.042 local terms energy: -169.548665 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -641.483837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.483837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.724775 (E_RNA) where: Base-Base interactions energy: -479.546 where: short stacking energy: -183.876 Base-Backbone interact. energy: -0.199 local terms energy: -161.979890 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -47.841 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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -643.068318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.068318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.187248 (E_RNA) where: Base-Base interactions energy: -482.773 where: short stacking energy: -180.495 Base-Backbone interact. energy: -0.290 local terms energy: -160.123854 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.572 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -630.736706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.736706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.131297 (E_RNA) where: Base-Base interactions energy: -481.346 where: short stacking energy: -182.081 Base-Backbone interact. energy: -0.043 local terms energy: -149.742547 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -617.606386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.606386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.778443 (E_RNA) where: Base-Base interactions energy: -468.167 where: short stacking energy: -178.961 Base-Backbone interact. energy: -0.217 local terms energy: -149.395362 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -617.049183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.049183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.336902 (E_RNA) where: Base-Base interactions energy: -463.784 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.610 local terms energy: -152.942618 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -48.665 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -613.709400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.709400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.293673 (E_RNA) where: Base-Base interactions energy: -458.471 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.087 local terms energy: -155.735790 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -601.938620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.938620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369703 (E_RNA) where: Base-Base interactions energy: -466.552 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.001 local terms energy: -135.816793 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.751 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -586.995515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.319723 (E_RNA) where: Base-Base interactions energy: -448.602 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.000 local terms energy: -138.717061 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.147 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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -556.470799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.910876 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -163.047 Base-Backbone interact. energy: -1.069 local terms energy: -127.013306 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -647.220360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.220360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.503544 (E_RNA) where: Base-Base interactions energy: -484.232 where: short stacking energy: -183.268 Base-Backbone interact. energy: -0.654 local terms energy: -162.616798 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.049 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -650.069863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.069863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.241190 (E_RNA) where: Base-Base interactions energy: -487.964 where: short stacking energy: -185.405 Base-Backbone interact. energy: -0.297 local terms energy: -161.980359 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.407 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -634.102841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.102841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.261912 (E_RNA) where: Base-Base interactions energy: -480.623 where: short stacking energy: -182.965 Base-Backbone interact. energy: -0.280 local terms energy: -155.264994 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -638.560138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.560138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.827184 (E_RNA) where: Base-Base interactions energy: -476.452 where: short stacking energy: -183.998 Base-Backbone interact. energy: -0.575 local terms energy: -161.800479 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.188 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: 166 Temperature: 1.100000 Total energy: -623.889745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.889745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.195013 (E_RNA) where: Base-Base interactions energy: -467.145 where: short stacking energy: -180.793 Base-Backbone interact. energy: -0.000 local terms energy: -157.049146 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -607.223610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.223610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.334588 (E_RNA) where: Base-Base interactions energy: -465.786 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.010 local terms energy: -142.184201 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -612.524924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.524924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.597992 (E_RNA) where: Base-Base interactions energy: -461.891 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.001 local terms energy: -151.154735 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -607.253766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.253766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528669 (E_RNA) where: Base-Base interactions energy: -450.505 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.000 local terms energy: -157.023054 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -47.954 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -599.259948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.259948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370665 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.042 local terms energy: -151.407961 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.230 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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -556.977974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.462493 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -159.649 Base-Backbone interact. energy: 1.589 local terms energy: -134.061602 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -41.995 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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -650.061789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.061789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.243034 (E_RNA) where: Base-Base interactions energy: -488.269 where: short stacking energy: -186.679 Base-Backbone interact. energy: -0.000 local terms energy: -161.973088 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -51.290 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -643.818673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.818673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.917491 (E_RNA) where: Base-Base interactions energy: -481.405 where: short stacking energy: -184.379 Base-Backbone interact. energy: -0.589 local terms energy: -164.181018 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -646.638629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.638629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.996381 (E_RNA) where: Base-Base interactions energy: -475.474 where: short stacking energy: -180.939 Base-Backbone interact. energy: -0.003 local terms energy: -171.519899 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -632.269723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.269723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.458014 (E_RNA) where: Base-Base interactions energy: -474.912 where: short stacking energy: -183.276 Base-Backbone interact. energy: 1.580 local terms energy: -159.126344 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -51.697 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -617.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.809396 (E_RNA) where: Base-Base interactions energy: -465.747 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.000 local terms energy: -152.061814 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.602 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -625.638100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.638100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.010997 (E_RNA) where: Base-Base interactions energy: -473.005 where: short stacking energy: -181.068 Base-Backbone interact. energy: -0.003 local terms energy: -154.183762 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -613.620260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.620260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718685 (E_RNA) where: Base-Base interactions energy: -464.982 where: short stacking energy: -178.352 Base-Backbone interact. energy: 1.124 local terms energy: -151.082681 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -596.324818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.324818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619512 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.002 local terms energy: -159.189052 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.556 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -603.838467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311036 (E_RNA) where: Base-Base interactions energy: -455.770 where: short stacking energy: -177.311 Base-Backbone interact. energy: -0.240 local terms energy: -148.301759 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.759 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: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -543.440403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089477 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.094 local terms energy: -128.339883 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -41.709 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -653.390250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.390250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.532260 (E_RNA) where: Base-Base interactions energy: -485.938 where: short stacking energy: -186.222 Base-Backbone interact. energy: -0.001 local terms energy: -167.593507 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.828 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: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -632.837554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.837554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.866938 (E_RNA) where: Base-Base interactions energy: -482.675 where: short stacking energy: -181.481 Base-Backbone interact. energy: -0.009 local terms energy: -150.183796 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -49.003 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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -651.522279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.522279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.821702 (E_RNA) where: Base-Base interactions energy: -490.214 where: short stacking energy: -183.423 Base-Backbone interact. energy: -0.123 local terms energy: -161.484114 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -637.516883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.516883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.933226 (E_RNA) where: Base-Base interactions energy: -473.831 where: short stacking energy: -181.476 Base-Backbone interact. energy: -0.214 local terms energy: -163.887897 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -52.623 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -629.789213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.789213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.945385 (E_RNA) where: Base-Base interactions energy: -473.297 where: short stacking energy: -180.751 Base-Backbone interact. energy: -0.017 local terms energy: -156.631179 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -625.174430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.174430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.779610 (E_RNA) where: Base-Base interactions energy: -467.465 where: short stacking energy: -177.780 Base-Backbone interact. energy: -0.003 local terms energy: -158.311280 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.144 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -598.304979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.578023 (E_RNA) where: Base-Base interactions energy: -461.559 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.869 local terms energy: -136.149744 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -47.394 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: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -606.557286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.557286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570406 (E_RNA) where: Base-Base interactions energy: -465.145 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.157 local terms energy: -141.268588 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -46.354 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -594.885076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034308 (E_RNA) where: Base-Base interactions energy: -452.479 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.010 local terms energy: -142.675564 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -551.049234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.049234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339847 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -159.390 Base-Backbone interact. energy: 0.887 local terms energy: -131.942163 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -647.156081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.156081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.351554 (E_RNA) where: Base-Base interactions energy: -480.770 where: short stacking energy: -186.073 Base-Backbone interact. energy: -0.001 local terms energy: -166.580506 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -638.488089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.488089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.623793 (E_RNA) where: Base-Base interactions energy: -480.952 where: short stacking energy: -181.466 Base-Backbone interact. energy: -0.041 local terms energy: -157.630929 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -47.696 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -641.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.641922 (E_RNA) where: Base-Base interactions energy: -473.408 where: short stacking energy: -180.216 Base-Backbone interact. energy: -0.002 local terms energy: -168.231801 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -629.037676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.037676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.172696 (E_RNA) where: Base-Base interactions energy: -473.829 where: short stacking energy: -178.344 Base-Backbone interact. energy: -0.380 local terms energy: -154.963816 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -637.865317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.865317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.135300 (E_RNA) where: Base-Base interactions energy: -482.859 where: short stacking energy: -184.560 Base-Backbone interact. energy: -0.124 local terms energy: -155.152077 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -51.144 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -621.591147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.591147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.639378 (E_RNA) where: Base-Base interactions energy: -471.448 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.002 local terms energy: -150.189931 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.160 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: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -611.677080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.677080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.943759 (E_RNA) where: Base-Base interactions energy: -460.415 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.003 local terms energy: -151.525997 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -49.694 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -610.822302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.822302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.332706 (E_RNA) where: Base-Base interactions energy: -454.524 where: short stacking energy: -178.431 Base-Backbone interact. energy: -0.321 local terms energy: -156.487423 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.135 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: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -594.481406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.481406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661408 (E_RNA) where: Base-Base interactions energy: -462.850 where: short stacking energy: -179.618 Base-Backbone interact. energy: -0.002 local terms energy: -133.959758 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -546.102549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212665 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.365 local terms energy: -119.858500 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -646.164920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.164920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.303462 (E_RNA) where: Base-Base interactions energy: -487.300 where: short stacking energy: -186.678 Base-Backbone interact. energy: -0.197 local terms energy: -158.806701 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.266 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -641.200007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.200007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.332329 (E_RNA) where: Base-Base interactions energy: -475.215 where: short stacking energy: -180.379 Base-Backbone interact. energy: -0.122 local terms energy: -165.995670 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -647.571177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.571177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.929377 (E_RNA) where: Base-Base interactions energy: -476.495 where: short stacking energy: -177.232 Base-Backbone interact. energy: 0.169 local terms energy: -171.602567 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -624.944549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.944549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.463647 (E_RNA) where: Base-Base interactions energy: -469.676 where: short stacking energy: -181.318 Base-Backbone interact. energy: -0.238 local terms energy: -155.549093 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.770 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -618.619945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.619945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.907406 (E_RNA) where: Base-Base interactions energy: -467.275 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.010 local terms energy: -151.622450 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -626.733010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.733010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.772163 (E_RNA) where: Base-Base interactions energy: -478.663 where: short stacking energy: -179.782 Base-Backbone interact. energy: -0.006 local terms energy: -148.103480 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -52.130 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -601.473959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.473959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839963 (E_RNA) where: Base-Base interactions energy: -453.881 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.281 local terms energy: -147.678316 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.531 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -598.974181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.974181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.666873 (E_RNA) where: Base-Base interactions energy: -454.069 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.232 local terms energy: -145.788938 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -607.292507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.917383 (E_RNA) where: Base-Base interactions energy: -457.688 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.001 local terms energy: -150.841174 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -519.292304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.292304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.213257 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.130 local terms energy: -114.664318 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -652.865805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.865805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.865805 (E_RNA) where: Base-Base interactions energy: -484.684 where: short stacking energy: -185.463 Base-Backbone interact. energy: -0.001 local terms energy: -168.180894 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.779 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -651.221992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.221992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.369698 (E_RNA) where: Base-Base interactions energy: -483.663 where: short stacking energy: -188.677 Base-Backbone interact. energy: -0.006 local terms energy: -167.701300 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.712 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: 171 Temperature: 1.000000 Total energy: -633.350325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.350325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.894056 (E_RNA) where: Base-Base interactions energy: -472.835 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.239 local terms energy: -160.820072 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -623.675098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.675098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.846114 (E_RNA) where: Base-Base interactions energy: -468.604 where: short stacking energy: -183.248 Base-Backbone interact. energy: -0.196 local terms energy: -155.045591 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -628.957366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.957366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.063153 (E_RNA) where: Base-Base interactions energy: -472.367 where: short stacking energy: -177.756 Base-Backbone interact. energy: -0.127 local terms energy: -156.569491 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -619.484413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.484413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.780514 (E_RNA) where: Base-Base interactions energy: -464.749 where: short stacking energy: -175.996 Base-Backbone interact. energy: -0.000 local terms energy: -155.031582 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -46.951 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -604.717707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032903 (E_RNA) where: Base-Base interactions energy: -451.602 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.042 local terms energy: -154.269983 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -601.673080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.673080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.655282 (E_RNA) where: Base-Base interactions energy: -452.173 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.000 local terms energy: -150.859563 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -593.535299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.535299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890020 (E_RNA) where: Base-Base interactions energy: -448.688 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.004 local terms energy: -145.198408 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -507.255974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.255974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762415 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -144.631 Base-Backbone interact. energy: 3.827 local terms energy: -130.875137 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -652.904869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.904869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.000733 (E_RNA) where: Base-Base interactions energy: -484.976 where: short stacking energy: -183.608 Base-Backbone interact. energy: -0.005 local terms energy: -168.020207 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -641.409506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.409506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.609944 (E_RNA) where: Base-Base interactions energy: -481.290 where: short stacking energy: -184.303 Base-Backbone interact. energy: -0.445 local terms energy: -159.874681 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -51.852 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: 172 Temperature: 1.000000 Total energy: -629.167709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.167709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.402055 (E_RNA) where: Base-Base interactions energy: -472.461 where: short stacking energy: -179.935 Base-Backbone interact. energy: -0.041 local terms energy: -158.019063 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -624.542707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.542707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.607932 (E_RNA) where: Base-Base interactions energy: -471.033 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.001 local terms energy: -153.574260 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.684 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -624.019057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.019057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313849 (E_RNA) where: Base-Base interactions energy: -465.059 where: short stacking energy: -175.375 Base-Backbone interact. energy: -0.000 local terms energy: -159.254569 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -48.440 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -616.782514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.782514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.141251 (E_RNA) where: Base-Base interactions energy: -472.907 where: short stacking energy: -179.931 Base-Backbone interact. energy: -0.628 local terms energy: -143.605886 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -612.547570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.547570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.248446 (E_RNA) where: Base-Base interactions energy: -456.846 where: short stacking energy: -178.290 Base-Backbone interact. energy: -0.000 local terms energy: -156.402718 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -602.360371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.360371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.771637 (E_RNA) where: Base-Base interactions energy: -463.506 where: short stacking energy: -178.346 Base-Backbone interact. energy: -0.369 local terms energy: -140.049379 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -596.132771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345866 (E_RNA) where: Base-Base interactions energy: -459.377 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.001 local terms energy: -137.308313 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -523.103355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.103355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081683 (E_RNA) where: Base-Base interactions energy: -396.830 where: short stacking energy: -140.704 Base-Backbone interact. energy: -0.009 local terms energy: -136.942246 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -651.686243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.686243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.781670 (E_RNA) where: Base-Base interactions energy: -484.283 where: short stacking energy: -176.740 Base-Backbone interact. energy: -0.124 local terms energy: -167.374582 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.584 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -647.740686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.740686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.979312 (E_RNA) where: Base-Base interactions energy: -484.680 where: short stacking energy: -184.068 Base-Backbone interact. energy: -0.000 local terms energy: -163.298814 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -648.557932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.557932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.611324 (E_RNA) where: Base-Base interactions energy: -481.672 where: short stacking energy: -190.497 Base-Backbone interact. energy: -0.001 local terms energy: -166.937962 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -48.311 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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -632.868617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.868617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.000084 (E_RNA) where: Base-Base interactions energy: -476.333 where: short stacking energy: -184.005 Base-Backbone interact. energy: -0.006 local terms energy: -156.660469 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -629.407140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.407140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.514619 (E_RNA) where: Base-Base interactions energy: -470.461 where: short stacking energy: -183.228 Base-Backbone interact. energy: -0.002 local terms energy: -159.051391 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -49.700 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -617.282581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.282581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.312340 (E_RNA) where: Base-Base interactions energy: -472.620 where: short stacking energy: -178.412 Base-Backbone interact. energy: -0.006 local terms energy: -144.686496 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -46.041 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -606.336709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.553391 (E_RNA) where: Base-Base interactions energy: -462.316 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.001 local terms energy: -144.236936 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -47.459 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -614.947914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.947914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.117185 (E_RNA) where: Base-Base interactions energy: -460.677 where: short stacking energy: -179.192 Base-Backbone interact. energy: -0.000 local terms energy: -154.440236 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -48.037 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -597.879893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975163 (E_RNA) where: Base-Base interactions energy: -451.192 where: short stacking energy: -170.055 Base-Backbone interact. energy: 1.610 local terms energy: -148.988971 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -539.290368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.290368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099391 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.273 local terms energy: -138.047459 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -654.746690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.746690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.105354 (E_RNA) where: Base-Base interactions energy: -488.004 where: short stacking energy: -183.929 Base-Backbone interact. energy: -0.001 local terms energy: -167.100776 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -642.857007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.857007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.104801 (E_RNA) where: Base-Base interactions energy: -478.089 where: short stacking energy: -183.555 Base-Backbone interact. energy: -0.002 local terms energy: -165.013703 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.198 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -645.556927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.556927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.671805 (E_RNA) where: Base-Base interactions energy: -485.770 where: short stacking energy: -182.189 Base-Backbone interact. energy: -0.001 local terms energy: -159.900882 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.303 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: 174 Temperature: 1.050000 Total energy: -636.144089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.144089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.489805 (E_RNA) where: Base-Base interactions energy: -475.322 where: short stacking energy: -179.300 Base-Backbone interact. energy: -0.043 local terms energy: -161.124809 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.565 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: 174 Temperature: 1.100000 Total energy: -615.236304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.236304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.763368 (E_RNA) where: Base-Base interactions energy: -465.457 where: short stacking energy: -179.111 Base-Backbone interact. energy: -0.042 local terms energy: -152.623800 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -636.552068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.552068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.750719 (E_RNA) where: Base-Base interactions energy: -482.970 where: short stacking energy: -183.639 Base-Backbone interact. energy: -0.000 local terms energy: -153.780188 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -618.361030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.361030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.869130 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.546 local terms energy: -166.691967 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.624 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -591.639378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.639378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158707 (E_RNA) where: Base-Base interactions energy: -451.015 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.414 local terms energy: -140.729276 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -584.905188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.905188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194798 (E_RNA) where: Base-Base interactions energy: -456.077 where: short stacking energy: -173.828 Base-Backbone interact. energy: -0.156 local terms energy: -131.210606 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -586.893816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.893816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114883 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.003 local terms energy: -144.803943 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -646.411529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.411529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.602233 (E_RNA) where: Base-Base interactions energy: -473.891 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.412 local terms energy: -172.298994 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -52.592 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -640.848124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.848124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.930324 (E_RNA) where: Base-Base interactions energy: -474.330 where: short stacking energy: -180.770 Base-Backbone interact. energy: -0.156 local terms energy: -166.868616 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -632.950078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.950078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.098169 (E_RNA) where: Base-Base interactions energy: -475.148 where: short stacking energy: -177.431 Base-Backbone interact. energy: -0.199 local terms energy: -157.751452 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -629.804301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.804301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.989421 (E_RNA) where: Base-Base interactions energy: -478.297 where: short stacking energy: -187.745 Base-Backbone interact. energy: -0.042 local terms energy: -152.901129 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -630.303098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.303098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.306144 (E_RNA) where: Base-Base interactions energy: -477.618 where: short stacking energy: -182.379 Base-Backbone interact. energy: -0.001 local terms energy: -152.686943 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -616.710791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.710791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.235824 (E_RNA) where: Base-Base interactions energy: -463.665 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.082 local terms energy: -153.488586 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -607.185648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.185648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442493 (E_RNA) where: Base-Base interactions energy: -455.277 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.077 local terms energy: -152.088497 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -47.628 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: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -594.354222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758931 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.002 local terms energy: -148.790588 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -48.449 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -587.526774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.526774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999758 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.001 local terms energy: -141.148904 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -579.249128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.249128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739107 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.171 local terms energy: -140.354108 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -651.210626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.210626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.584664 (E_RNA) where: Base-Base interactions energy: -488.704 where: short stacking energy: -187.983 Base-Backbone interact. energy: -0.001 local terms energy: -163.872037 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -645.103757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.103757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.235160 (E_RNA) where: Base-Base interactions energy: -479.598 where: short stacking energy: -181.315 Base-Backbone interact. energy: -0.191 local terms energy: -165.446282 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.565 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -641.013249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.013249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.067220 (E_RNA) where: Base-Base interactions energy: -482.813 where: short stacking energy: -187.575 Base-Backbone interact. energy: -0.214 local terms energy: -158.040296 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.937 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -627.780538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.780538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.993092 (E_RNA) where: Base-Base interactions energy: -476.586 where: short stacking energy: -183.938 Base-Backbone interact. energy: -0.291 local terms energy: -153.897793 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -625.452927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.452927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.630758 (E_RNA) where: Base-Base interactions energy: -472.676 where: short stacking energy: -182.455 Base-Backbone interact. energy: -0.000 local terms energy: -152.954553 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -609.997927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.997927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.182770 (E_RNA) where: Base-Base interactions energy: -462.822 where: short stacking energy: -177.740 Base-Backbone interact. energy: -0.001 local terms energy: -147.359193 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.542 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -597.493168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656124 (E_RNA) where: Base-Base interactions energy: -451.526 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.253 local terms energy: -145.877211 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -48.925 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: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -613.726066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.726066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.042961 (E_RNA) where: Base-Base interactions energy: -465.114 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.042 local terms energy: -148.886566 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -579.981331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559382 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.002 local terms energy: -139.467164 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.338 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -578.470895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.470895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066473 (E_RNA) where: Base-Base interactions energy: -451.684 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.001 local terms energy: -131.798773 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -652.663671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.663671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.938437 (E_RNA) where: Base-Base interactions energy: -495.214 where: short stacking energy: -189.826 Base-Backbone interact. energy: -0.042 local terms energy: -158.623305 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -641.539282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.539282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.820918 (E_RNA) where: Base-Base interactions energy: -477.630 where: short stacking energy: -185.696 Base-Backbone interact. energy: -0.044 local terms energy: -164.146101 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -637.714895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.714895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.887929 (E_RNA) where: Base-Base interactions energy: -471.257 where: short stacking energy: -177.593 Base-Backbone interact. energy: -0.001 local terms energy: -166.630196 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -51.228 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: 177 Temperature: 1.050000 Total energy: -628.018855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.018855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.188236 (E_RNA) where: Base-Base interactions energy: -474.736 where: short stacking energy: -184.671 Base-Backbone interact. energy: -0.002 local terms energy: -153.449681 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -612.835908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.835908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.448043 (E_RNA) where: Base-Base interactions energy: -462.496 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.197 local terms energy: -151.283722 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -613.554755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.554755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.942384 (E_RNA) where: Base-Base interactions energy: -470.612 where: short stacking energy: -184.107 Base-Backbone interact. energy: -0.124 local terms energy: -143.205966 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.752 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -599.560571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803229 (E_RNA) where: Base-Base interactions energy: -450.048 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.002 local terms energy: -149.752493 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -47.202 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -606.014842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.014842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349375 (E_RNA) where: Base-Base interactions energy: -451.298 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.001 local terms energy: -155.051268 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -48.533 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: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -589.710429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161145 (E_RNA) where: Base-Base interactions energy: -447.588 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.029 local terms energy: -142.544390 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -597.625548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.808638 (E_RNA) where: Base-Base interactions energy: -454.972 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.043 local terms energy: -144.152942 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -654.526344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.526344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.672361 (E_RNA) where: Base-Base interactions energy: -489.320 where: short stacking energy: -188.771 Base-Backbone interact. energy: -0.001 local terms energy: -165.350649 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -642.394760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.394760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.581868 (E_RNA) where: Base-Base interactions energy: -481.024 where: short stacking energy: -189.487 Base-Backbone interact. energy: -0.005 local terms energy: -162.512614 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -638.680202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.680202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.800741 (E_RNA) where: Base-Base interactions energy: -478.401 where: short stacking energy: -177.494 Base-Backbone interact. energy: -0.005 local terms energy: -160.394997 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -50.298 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -638.379032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.379032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.584774 (E_RNA) where: Base-Base interactions energy: -481.184 where: short stacking energy: -186.600 Base-Backbone interact. energy: -0.002 local terms energy: -157.398514 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -624.043237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.043237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.343499 (E_RNA) where: Base-Base interactions energy: -474.713 where: short stacking energy: -185.806 Base-Backbone interact. energy: -0.001 local terms energy: -149.629294 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.350 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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -634.496375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.496375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.957337 (E_RNA) where: Base-Base interactions energy: -476.584 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.000 local terms energy: -158.372886 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -611.264242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.264242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.474988 (E_RNA) where: Base-Base interactions energy: -466.408 where: short stacking energy: -179.073 Base-Backbone interact. energy: -0.001 local terms energy: -145.066536 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -595.069109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.069109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951143 (E_RNA) where: Base-Base interactions energy: -452.332 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.002 local terms energy: -143.617347 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -600.716006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.716006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.476697 (E_RNA) where: Base-Base interactions energy: -461.526 where: short stacking energy: -177.614 Base-Backbone interact. energy: -0.005 local terms energy: -140.641357 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -580.768771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.209453 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.575 local terms energy: -152.810647 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -647.816444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.816444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.027723 (E_RNA) where: Base-Base interactions energy: -489.554 where: short stacking energy: -186.337 Base-Backbone interact. energy: -0.001 local terms energy: -158.472748 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -634.886195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.886195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.976477 (E_RNA) where: Base-Base interactions energy: -470.692 where: short stacking energy: -177.773 Base-Backbone interact. energy: -0.042 local terms energy: -164.242856 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -630.906368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.906368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.103075 (E_RNA) where: Base-Base interactions energy: -475.170 where: short stacking energy: -179.815 Base-Backbone interact. energy: -0.005 local terms energy: -155.927297 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -635.531150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.531150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.015002 (E_RNA) where: Base-Base interactions energy: -480.883 where: short stacking energy: -184.177 Base-Backbone interact. energy: -0.331 local terms energy: -154.801427 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.190 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: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -637.275519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.275519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.343303 (E_RNA) where: Base-Base interactions energy: -475.586 where: short stacking energy: -182.730 Base-Backbone interact. energy: -0.000 local terms energy: -161.758323 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -620.524934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.524934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.541906 (E_RNA) where: Base-Base interactions energy: -474.155 where: short stacking energy: -181.737 Base-Backbone interact. energy: -0.290 local terms energy: -146.096590 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.645 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -618.995833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.995833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.174771 (E_RNA) where: Base-Base interactions energy: -471.216 where: short stacking energy: -183.772 Base-Backbone interact. energy: -0.004 local terms energy: -147.955551 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -606.822704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.822704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.102152 (E_RNA) where: Base-Base interactions energy: -456.371 where: short stacking energy: -177.236 Base-Backbone interact. energy: -0.003 local terms energy: -151.866108 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -594.431752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.431752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664988 (E_RNA) where: Base-Base interactions energy: -455.085 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.003 local terms energy: -139.576864 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -47.148 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -580.530242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.530242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.856250 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.029 local terms energy: -134.468580 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.766 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -646.089806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.089806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.144578 (E_RNA) where: Base-Base interactions energy: -479.674 where: short stacking energy: -187.436 Base-Backbone interact. energy: -0.123 local terms energy: -166.347769 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -49.936 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -654.255542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.255542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.645278 (E_RNA) where: Base-Base interactions energy: -483.367 where: short stacking energy: -187.439 Base-Backbone interact. energy: -0.001 local terms energy: -171.278139 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -626.860533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.860533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.571662 (E_RNA) where: Base-Base interactions energy: -477.237 where: short stacking energy: -181.839 Base-Backbone interact. energy: -0.003 local terms energy: -150.331628 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -641.659842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.659842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.919566 (E_RNA) where: Base-Base interactions energy: -482.421 where: short stacking energy: -181.460 Base-Backbone interact. energy: -0.245 local terms energy: -159.253535 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.907 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: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -630.372224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.372224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.478702 (E_RNA) where: Base-Base interactions energy: -470.895 where: short stacking energy: -178.750 Base-Backbone interact. energy: -0.041 local terms energy: -159.542392 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -611.094751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.094751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.273658 (E_RNA) where: Base-Base interactions energy: -463.404 where: short stacking energy: -180.970 Base-Backbone interact. energy: -0.005 local terms energy: -147.865127 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -51.046 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -610.747878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.747878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.187578 (E_RNA) where: Base-Base interactions energy: -462.042 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.177 local terms energy: -148.968282 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -604.577225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.235708 (E_RNA) where: Base-Base interactions energy: -458.174 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.001 local terms energy: -147.060771 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.903 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -597.598427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.598427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716543 (E_RNA) where: Base-Base interactions energy: -460.626 where: short stacking energy: -173.369 Base-Backbone interact. energy: -0.001 local terms energy: -137.088984 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -50.497 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: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -575.576762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152635 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.779 local terms energy: -132.346531 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -46.964 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -653.164790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.164790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.436950 (E_RNA) where: Base-Base interactions energy: -487.196 where: short stacking energy: -189.693 Base-Backbone interact. energy: -0.083 local terms energy: -166.158007 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -640.066300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.066300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.219998 (E_RNA) where: Base-Base interactions energy: -486.721 where: short stacking energy: -186.506 Base-Backbone interact. energy: -0.003 local terms energy: -153.495743 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.580 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -642.294668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.294668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.589938 (E_RNA) where: Base-Base interactions energy: -484.815 where: short stacking energy: -185.165 Base-Backbone interact. energy: -0.003 local terms energy: -157.772369 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.228 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -631.658707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.658707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.790306 (E_RNA) where: Base-Base interactions energy: -474.473 where: short stacking energy: -179.620 Base-Backbone interact. energy: -0.394 local terms energy: -156.923352 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.333 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: 181 Temperature: 1.100000 Total energy: -617.429749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.429749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.664871 (E_RNA) where: Base-Base interactions energy: -462.088 where: short stacking energy: -169.746 Base-Backbone interact. energy: 0.782 local terms energy: -156.358719 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.817 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -614.800928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.800928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.300416 (E_RNA) where: Base-Base interactions energy: -459.526 where: short stacking energy: -178.105 Base-Backbone interact. energy: -0.122 local terms energy: -156.698265 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -594.608319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.608319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250485 (E_RNA) where: Base-Base interactions energy: -457.208 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.477 local terms energy: -137.565439 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -47.449 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -608.355196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552307 (E_RNA) where: Base-Base interactions energy: -461.658 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.000 local terms energy: -146.894345 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -600.436827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.436827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703960 (E_RNA) where: Base-Base interactions energy: -450.561 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.000 local terms energy: -150.142362 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.425 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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -579.590098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154139 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.428 local terms energy: -140.104273 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -47.068 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -660.337057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.337057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.355255 (E_RNA) where: Base-Base interactions energy: -494.390 where: short stacking energy: -188.715 Base-Backbone interact. energy: -0.001 local terms energy: -165.964436 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -646.108880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.108880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.671395 (E_RNA) where: Base-Base interactions energy: -479.763 where: short stacking energy: -184.489 Base-Backbone interact. energy: -0.000 local terms energy: -166.908314 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -50.037 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -647.391921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.391921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.698151 (E_RNA) where: Base-Base interactions energy: -482.489 where: short stacking energy: -182.653 Base-Backbone interact. energy: -0.435 local terms energy: -164.773983 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -52.130 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -630.648480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.648480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.850759 (E_RNA) where: Base-Base interactions energy: -482.574 where: short stacking energy: -179.278 Base-Backbone interact. energy: -0.001 local terms energy: -148.276116 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -46.940 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: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -631.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.286742 (E_RNA) where: Base-Base interactions energy: -468.823 where: short stacking energy: -175.881 Base-Backbone interact. energy: -0.575 local terms energy: -161.888628 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -47.570 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: 182 Temperature: 1.150000 Total energy: -616.759838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.759838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.171967 (E_RNA) where: Base-Base interactions energy: -456.537 where: short stacking energy: -179.351 Base-Backbone interact. energy: -0.007 local terms energy: -160.627754 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -601.629424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.841060 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.289 local terms energy: -148.344510 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -46.413 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: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -593.918182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214524 (E_RNA) where: Base-Base interactions energy: -462.436 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.002 local terms energy: -131.777129 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -48.564 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -593.133046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.133046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543298 (E_RNA) where: Base-Base interactions energy: -447.530 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.447 local terms energy: -145.566201 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -45.134 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: 182 Temperature: 1.350000 Total energy: -584.375462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.375462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573777 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.367 local terms energy: -139.361843 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -48.379 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -648.611929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.611929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.669433 (E_RNA) where: Base-Base interactions energy: -483.066 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.043 local terms energy: -165.560839 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.379 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -636.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.698267 (E_RNA) where: Base-Base interactions energy: -478.607 where: short stacking energy: -185.033 Base-Backbone interact. energy: -0.827 local terms energy: -157.263468 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -637.763219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.763219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.982747 (E_RNA) where: Base-Base interactions energy: -474.025 where: short stacking energy: -183.990 Base-Backbone interact. energy: -0.291 local terms energy: -163.666630 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -634.046446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.046446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.194084 (E_RNA) where: Base-Base interactions energy: -475.415 where: short stacking energy: -180.063 Base-Backbone interact. energy: -0.002 local terms energy: -158.782882 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -626.121443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.121443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.333937 (E_RNA) where: Base-Base interactions energy: -477.976 where: short stacking energy: -177.845 Base-Backbone interact. energy: -0.003 local terms energy: -148.355438 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.555 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -607.330747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.676246 (E_RNA) where: Base-Base interactions energy: -456.960 where: short stacking energy: -175.661 Base-Backbone interact. energy: -0.024 local terms energy: -150.691571 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.459 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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -611.237974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.237974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.447318 (E_RNA) where: Base-Base interactions energy: -459.392 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.023 local terms energy: -152.174497 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -614.603984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.603984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.686852 (E_RNA) where: Base-Base interactions energy: -464.333 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.042 local terms energy: -150.312380 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -567.079088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601562 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.007 local terms energy: -125.575253 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -586.600781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.021236 (E_RNA) where: Base-Base interactions energy: -447.987 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.043 local terms energy: -139.991013 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -647.208551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.208551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.363083 (E_RNA) where: Base-Base interactions energy: -484.099 where: short stacking energy: -184.727 Base-Backbone interact. energy: 0.590 local terms energy: -163.854827 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.350 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: 184 Temperature: 0.950000 Total energy: -637.403111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.403111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.497753 (E_RNA) where: Base-Base interactions energy: -476.611 where: short stacking energy: -182.886 Base-Backbone interact. energy: -0.000 local terms energy: -160.886664 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.287 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -636.633289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.633289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.724299 (E_RNA) where: Base-Base interactions energy: -486.359 where: short stacking energy: -184.736 Base-Backbone interact. energy: -0.290 local terms energy: -150.536626 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -636.381181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.381181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.698132 (E_RNA) where: Base-Base interactions energy: -470.740 where: short stacking energy: -179.425 Base-Backbone interact. energy: -0.014 local terms energy: -165.943902 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -638.327589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.327589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.397976 (E_RNA) where: Base-Base interactions energy: -476.132 where: short stacking energy: -176.958 Base-Backbone interact. energy: -0.865 local terms energy: -161.400985 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.687 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -622.746144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.746144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.850736 (E_RNA) where: Base-Base interactions energy: -472.586 where: short stacking energy: -180.188 Base-Backbone interact. energy: -0.001 local terms energy: -150.263465 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -47.633 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -617.725374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.725374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.084785 (E_RNA) where: Base-Base interactions energy: -466.088 where: short stacking energy: -178.332 Base-Backbone interact. energy: -0.123 local terms energy: -151.873742 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.168 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -600.365775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984822 (E_RNA) where: Base-Base interactions energy: -452.546 where: short stacking energy: -176.426 Base-Backbone interact. energy: -0.599 local terms energy: -147.839923 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.019 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -597.156329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.673199 (E_RNA) where: Base-Base interactions energy: -452.564 where: short stacking energy: -175.710 Base-Backbone interact. energy: -0.001 local terms energy: -145.107412 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -572.931439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269118 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.030 local terms energy: -138.119987 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -643.379939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.379939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.510046 (E_RNA) where: Base-Base interactions energy: -484.795 where: short stacking energy: -182.531 Base-Backbone interact. energy: -0.330 local terms energy: -158.384437 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -46.673 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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -639.365088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.365088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.627165 (E_RNA) where: Base-Base interactions energy: -483.671 where: short stacking energy: -186.649 Base-Backbone interact. energy: -0.043 local terms energy: -155.913517 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.043 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -645.229481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.229481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.278313 (E_RNA) where: Base-Base interactions energy: -488.506 where: short stacking energy: -188.772 Base-Backbone interact. energy: -0.026 local terms energy: -156.747039 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.598 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -628.432693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.432693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.802956 (E_RNA) where: Base-Base interactions energy: -470.466 where: short stacking energy: -179.734 Base-Backbone interact. energy: -0.001 local terms energy: -158.335686 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -621.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.148226 (E_RNA) where: Base-Base interactions energy: -465.859 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.161 local terms energy: -156.265041 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -609.300091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.300091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913414 (E_RNA) where: Base-Base interactions energy: -458.403 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.005 local terms energy: -151.505474 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -46.533 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: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -607.708495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.708495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.117834 (E_RNA) where: Base-Base interactions energy: -457.300 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.157 local terms energy: -150.660317 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.292 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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -606.325965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.325965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.480541 (E_RNA) where: Base-Base interactions energy: -457.760 where: short stacking energy: -177.495 Base-Backbone interact. energy: -0.048 local terms energy: -151.062370 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -609.375523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.375523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555393 (E_RNA) where: Base-Base interactions energy: -458.873 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.001 local terms energy: -150.681940 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -48.612 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -588.808239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.808239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259506 (E_RNA) where: Base-Base interactions energy: -452.110 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.584 local terms energy: -138.810558 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -645.873865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.873865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.926444 (E_RNA) where: Base-Base interactions energy: -484.342 where: short stacking energy: -184.433 Base-Backbone interact. energy: -0.002 local terms energy: -161.582331 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.181 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -648.987001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.987001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.302475 (E_RNA) where: Base-Base interactions energy: -482.158 where: short stacking energy: -187.322 Base-Backbone interact. energy: -0.041 local terms energy: -167.103602 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -640.513696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.513696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.671579 (E_RNA) where: Base-Base interactions energy: -474.455 where: short stacking energy: -183.332 Base-Backbone interact. energy: -0.157 local terms energy: -166.059508 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.696 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -624.584097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.584097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.982588 (E_RNA) where: Base-Base interactions energy: -469.426 where: short stacking energy: -179.073 Base-Backbone interact. energy: -0.000 local terms energy: -155.555875 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.219 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -627.905942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.905942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069755 (E_RNA) where: Base-Base interactions energy: -482.208 where: short stacking energy: -179.266 Base-Backbone interact. energy: -0.001 local terms energy: -146.562245 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -621.396775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.396775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.733025 (E_RNA) where: Base-Base interactions energy: -469.210 where: short stacking energy: -178.973 Base-Backbone interact. energy: -0.001 local terms energy: -152.521867 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -619.323089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.323089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.917985 (E_RNA) where: Base-Base interactions energy: -467.146 where: short stacking energy: -177.838 Base-Backbone interact. energy: -0.045 local terms energy: -152.726999 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -602.679195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.679195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.119655 (E_RNA) where: Base-Base interactions energy: -455.946 where: short stacking energy: -175.507 Base-Backbone interact. energy: 0.261 local terms energy: -147.434500 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.336 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: 186 Temperature: 1.300000 Total energy: -587.041234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.720943 (E_RNA) where: Base-Base interactions energy: -451.378 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.260 local terms energy: -136.082893 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -45.787 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: 186 Temperature: 1.350000 Total energy: -615.227379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.227379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.798310 (E_RNA) where: Base-Base interactions energy: -460.679 where: short stacking energy: -181.806 Base-Backbone interact. energy: -0.165 local terms energy: -154.954229 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -645.055851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.055851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.410085 (E_RNA) where: Base-Base interactions energy: -478.087 where: short stacking energy: -185.990 Base-Backbone interact. energy: -0.043 local terms energy: -167.280019 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -642.049403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.049403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.741340 (E_RNA) where: Base-Base interactions energy: -483.234 where: short stacking energy: -183.665 Base-Backbone interact. energy: -0.001 local terms energy: -159.506091 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.213 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: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -640.991072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.991072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.383900 (E_RNA) where: Base-Base interactions energy: -483.896 where: short stacking energy: -185.466 Base-Backbone interact. energy: -0.001 local terms energy: -157.487164 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.978 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -622.340597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.340597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.892260 (E_RNA) where: Base-Base interactions energy: -475.480 where: short stacking energy: -180.940 Base-Backbone interact. energy: -0.672 local terms energy: -146.740321 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -621.122825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.122825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.516225 (E_RNA) where: Base-Base interactions energy: -466.789 where: short stacking energy: -182.795 Base-Backbone interact. energy: -0.238 local terms energy: -154.488811 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.534 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -626.473128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.473128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.657554 (E_RNA) where: Base-Base interactions energy: -476.296 where: short stacking energy: -185.664 Base-Backbone interact. energy: -0.010 local terms energy: -150.352063 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.277 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -602.097866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.097866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.698505 (E_RNA) where: Base-Base interactions energy: -463.539 where: short stacking energy: -178.564 Base-Backbone interact. energy: -0.158 local terms energy: -139.496486 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -596.621277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.231601 (E_RNA) where: Base-Base interactions energy: -450.640 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.001 local terms energy: -149.050396 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -582.715465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426349 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.042 local terms energy: -141.964333 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -609.018742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.018742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.258927 (E_RNA) where: Base-Base interactions energy: -459.134 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.001 local terms energy: -150.123933 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.830 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -646.960690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.960690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.220537 (E_RNA) where: Base-Base interactions energy: -484.592 where: short stacking energy: -187.363 Base-Backbone interact. energy: -0.009 local terms energy: -162.619666 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -645.807789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.807789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.014652 (E_RNA) where: Base-Base interactions energy: -483.538 where: short stacking energy: -184.155 Base-Backbone interact. energy: -0.001 local terms energy: -162.476310 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -636.124454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.124454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.230452 (E_RNA) where: Base-Base interactions energy: -485.764 where: short stacking energy: -186.200 Base-Backbone interact. energy: -0.001 local terms energy: -150.465599 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -626.676902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.676902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.843877 (E_RNA) where: Base-Base interactions energy: -473.042 where: short stacking energy: -181.444 Base-Backbone interact. energy: -0.828 local terms energy: -152.973776 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.109 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -616.050250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.050250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.300929 (E_RNA) where: Base-Base interactions energy: -458.862 where: short stacking energy: -175.489 Base-Backbone interact. energy: -0.000 local terms energy: -157.438232 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -621.995930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.995930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134190 (E_RNA) where: Base-Base interactions energy: -472.922 where: short stacking energy: -187.744 Base-Backbone interact. energy: -0.123 local terms energy: -149.088911 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -49.201 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -608.397880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.595832 (E_RNA) where: Base-Base interactions energy: -457.166 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.000 local terms energy: -151.429047 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.456 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: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -606.693488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887853 (E_RNA) where: Base-Base interactions energy: -457.681 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.616 local terms energy: -148.591078 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.699 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: 188 Temperature: 1.300000 Total energy: -593.223904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.378880 (E_RNA) where: Base-Base interactions energy: -456.512 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.003 local terms energy: -136.864365 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -574.610254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843802 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.289 local terms energy: -133.162119 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -46.325 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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -647.724529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.724529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.831592 (E_RNA) where: Base-Base interactions energy: -487.439 where: short stacking energy: -185.410 Base-Backbone interact. energy: -0.000 local terms energy: -160.392087 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -46.843 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -646.842055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.842055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.195986 (E_RNA) where: Base-Base interactions energy: -481.407 where: short stacking energy: -187.877 Base-Backbone interact. energy: -0.006 local terms energy: -165.782914 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -630.191029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.191029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.474958 (E_RNA) where: Base-Base interactions energy: -469.486 where: short stacking energy: -180.483 Base-Backbone interact. energy: -0.007 local terms energy: -162.964076 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -626.591318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.591318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.707599 (E_RNA) where: Base-Base interactions energy: -469.931 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.001 local terms energy: -156.776259 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -49.924 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -627.162237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.162237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.337921 (E_RNA) where: Base-Base interactions energy: -472.073 where: short stacking energy: -180.294 Base-Backbone interact. energy: -0.281 local terms energy: -155.062501 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -618.528322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.528322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.102515 (E_RNA) where: Base-Base interactions energy: -461.344 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.003 local terms energy: -157.756317 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -612.414076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.414076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.645591 (E_RNA) where: Base-Base interactions energy: -458.750 where: short stacking energy: -175.521 Base-Backbone interact. energy: -1.139 local terms energy: -152.756714 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -604.927699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420905 (E_RNA) where: Base-Base interactions energy: -457.022 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.000 local terms energy: -148.398094 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -597.763219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.479389 (E_RNA) where: Base-Base interactions energy: -442.497 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.331 local terms energy: -155.652019 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -589.296961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855750 (E_RNA) where: Base-Base interactions energy: -457.021 where: short stacking energy: -178.541 Base-Backbone interact. energy: -0.042 local terms energy: -133.269297 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -650.680911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.680911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.907733 (E_RNA) where: Base-Base interactions energy: -489.758 where: short stacking energy: -187.794 Base-Backbone interact. energy: -0.001 local terms energy: -161.148792 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.718 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -640.124971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.124971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.594224 (E_RNA) where: Base-Base interactions energy: -486.403 where: short stacking energy: -185.120 Base-Backbone interact. energy: -0.041 local terms energy: -154.149741 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -636.989229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.989229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.187029 (E_RNA) where: Base-Base interactions energy: -482.621 where: short stacking energy: -187.104 Base-Backbone interact. energy: -0.197 local terms energy: -154.369339 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.194 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -627.238979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.238979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.807869 (E_RNA) where: Base-Base interactions energy: -467.384 where: short stacking energy: -179.147 Base-Backbone interact. energy: -0.002 local terms energy: -162.516238 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -610.754648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991209 (E_RNA) where: Base-Base interactions energy: -463.338 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.003 local terms energy: -147.650600 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -46.663 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -615.846753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.846753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.080777 (E_RNA) where: Base-Base interactions energy: -470.029 where: short stacking energy: -178.531 Base-Backbone interact. energy: -0.001 local terms energy: -146.227641 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -617.651570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.651570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.063798 (E_RNA) where: Base-Base interactions energy: -463.907 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.005 local terms energy: -154.151780 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -51.026 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -624.885055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.885055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.239721 (E_RNA) where: Base-Base interactions energy: -465.298 where: short stacking energy: -181.345 Base-Backbone interact. energy: -0.238 local terms energy: -159.703627 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -592.980562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177868 (E_RNA) where: Base-Base interactions energy: -446.991 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.290 local terms energy: -147.615538 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -591.033045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.033045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.155151 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -165.171 Base-Backbone interact. energy: 0.570 local terms energy: -149.795510 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -651.206879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.206879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.418711 (E_RNA) where: Base-Base interactions energy: -480.935 where: short stacking energy: -183.477 Base-Backbone interact. energy: 0.344 local terms energy: -170.828527 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -642.997241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.997241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.064804 (E_RNA) where: Base-Base interactions energy: -483.047 where: short stacking energy: -185.915 Base-Backbone interact. energy: -0.001 local terms energy: -160.016613 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -648.596520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.596520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.634227 (E_RNA) where: Base-Base interactions energy: -487.359 where: short stacking energy: -184.234 Base-Backbone interact. energy: -0.004 local terms energy: -161.271376 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.766 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: 191 Temperature: 1.050000 Total energy: -635.336819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.336819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.379438 (E_RNA) where: Base-Base interactions energy: -475.921 where: short stacking energy: -184.893 Base-Backbone interact. energy: -0.001 local terms energy: -159.506596 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -621.271807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.271807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.795366 (E_RNA) where: Base-Base interactions energy: -476.098 where: short stacking energy: -180.355 Base-Backbone interact. energy: -0.082 local terms energy: -148.097557 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -618.974932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.974932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.147199 (E_RNA) where: Base-Base interactions energy: -470.654 where: short stacking energy: -184.465 Base-Backbone interact. energy: -0.792 local terms energy: -147.700926 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.967 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -597.900723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.900723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.437997 (E_RNA) where: Base-Base interactions energy: -451.495 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.000 local terms energy: -146.942767 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -598.232495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.232495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.930566 (E_RNA) where: Base-Base interactions energy: -454.348 where: short stacking energy: -172.564 Base-Backbone interact. energy: 2.515 local terms energy: -148.320390 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -612.973907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.973907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.313451 (E_RNA) where: Base-Base interactions energy: -463.158 where: short stacking energy: -180.661 Base-Backbone interact. energy: -0.212 local terms energy: -149.943893 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -49.332 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: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -578.718055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.366534 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.001 local terms energy: -140.325633 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -648.289966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.289966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.425675 (E_RNA) where: Base-Base interactions energy: -487.522 where: short stacking energy: -190.238 Base-Backbone interact. energy: -0.362 local terms energy: -160.541670 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -637.888295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.888295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.482906 (E_RNA) where: Base-Base interactions energy: -475.384 where: short stacking energy: -182.785 Base-Backbone interact. energy: -0.005 local terms energy: -163.307630 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -645.016777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.016777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.375127 (E_RNA) where: Base-Base interactions energy: -481.165 where: short stacking energy: -183.327 Base-Backbone interact. energy: -0.501 local terms energy: -163.709238 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -630.599369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.599369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.701030 (E_RNA) where: Base-Base interactions energy: -484.818 where: short stacking energy: -186.148 Base-Backbone interact. energy: -0.813 local terms energy: -145.070508 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.604 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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -635.051159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.051159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.615859 (E_RNA) where: Base-Base interactions energy: -475.615 where: short stacking energy: -179.524 Base-Backbone interact. energy: -0.197 local terms energy: -159.803731 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -616.297241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.297241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.592275 (E_RNA) where: Base-Base interactions energy: -469.802 where: short stacking energy: -179.608 Base-Backbone interact. energy: -0.010 local terms energy: -146.780897 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -610.661409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.661409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.998583 (E_RNA) where: Base-Base interactions energy: -458.049 where: short stacking energy: -174.073 Base-Backbone interact. energy: -0.013 local terms energy: -153.522548 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -597.404362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.404362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962188 (E_RNA) where: Base-Base interactions energy: -453.341 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.002 local terms energy: -144.619120 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -589.508905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.038823 (E_RNA) where: Base-Base interactions energy: -441.588 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.367 local terms energy: -148.084233 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -589.645717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.645717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005424 (E_RNA) where: Base-Base interactions energy: -453.657 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.044 local terms energy: -136.304530 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -46.541 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -649.100397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.100397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.231428 (E_RNA) where: Base-Base interactions energy: -485.376 where: short stacking energy: -188.337 Base-Backbone interact. energy: -0.082 local terms energy: -163.773308 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -656.509986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.509986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.743016 (E_RNA) where: Base-Base interactions energy: -482.554 where: short stacking energy: -182.244 Base-Backbone interact. energy: -0.041 local terms energy: -174.147826 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -49.450 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: 193 Temperature: 1.000000 Total energy: -642.248626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.248626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.424060 (E_RNA) where: Base-Base interactions energy: -483.111 where: short stacking energy: -181.683 Base-Backbone interact. energy: 0.408 local terms energy: -159.720937 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -626.985341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.985341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.312690 (E_RNA) where: Base-Base interactions energy: -477.691 where: short stacking energy: -178.249 Base-Backbone interact. energy: -0.010 local terms energy: -149.611380 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -51.641 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -626.663573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.663573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.064198 (E_RNA) where: Base-Base interactions energy: -462.660 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.001 local terms energy: -164.402703 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -608.895727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.895727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.260216 (E_RNA) where: Base-Base interactions energy: -460.331 where: short stacking energy: -175.638 Base-Backbone interact. energy: -0.002 local terms energy: -149.923489 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -606.680262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.680262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.983072 (E_RNA) where: Base-Base interactions energy: -454.489 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.001 local terms energy: -152.493196 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -596.743569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.743569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.277732 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -174.606 Base-Backbone interact. energy: -1.130 local terms energy: -150.717777 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -584.328551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.328551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508007 (E_RNA) where: Base-Base interactions energy: -453.269 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.415 local terms energy: -130.823412 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -44.970 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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -590.264994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.420218 (E_RNA) where: Base-Base interactions energy: -450.055 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.005 local terms energy: -140.360354 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -656.124940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.124940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.331908 (E_RNA) where: Base-Base interactions energy: -488.471 where: short stacking energy: -185.948 Base-Backbone interact. energy: -0.122 local terms energy: -167.739391 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -50.052 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -645.313492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.313492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.561378 (E_RNA) where: Base-Base interactions energy: -477.874 where: short stacking energy: -180.832 Base-Backbone interact. energy: -0.000 local terms energy: -167.687390 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.393 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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -641.417268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.417268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.554465 (E_RNA) where: Base-Base interactions energy: -480.111 where: short stacking energy: -183.987 Base-Backbone interact. energy: -0.319 local terms energy: -161.125067 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.912 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -634.667128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.667128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.958728 (E_RNA) where: Base-Base interactions energy: -475.412 where: short stacking energy: -179.405 Base-Backbone interact. energy: -0.004 local terms energy: -159.543831 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -633.509135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.509135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.918879 (E_RNA) where: Base-Base interactions energy: -484.903 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.412 local terms energy: -148.603103 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -607.755698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.904160 (E_RNA) where: Base-Base interactions energy: -452.175 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.022 local terms energy: -156.742329 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -610.533070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.533070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759556 (E_RNA) where: Base-Base interactions energy: -460.483 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.003 local terms energy: -150.454920 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -597.934427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.131759 (E_RNA) where: Base-Base interactions energy: -455.584 where: short stacking energy: -176.011 Base-Backbone interact. energy: -0.248 local terms energy: -143.319641 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -594.223369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616408 (E_RNA) where: Base-Base interactions energy: -460.180 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.292 local terms energy: -134.144381 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -44.616 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -572.334500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847516 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.122 local terms energy: -141.647502 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -47.232 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -650.895016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.895016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.079558 (E_RNA) where: Base-Base interactions energy: -493.619 where: short stacking energy: -191.290 Base-Backbone interact. energy: -0.198 local terms energy: -157.428315 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.185 (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: 195 Temperature: 0.950000 Total energy: -660.752029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.752029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.929873 (E_RNA) where: Base-Base interactions energy: -493.072 where: short stacking energy: -191.027 Base-Backbone interact. energy: -0.041 local terms energy: -167.816565 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -637.152272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.152272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.429885 (E_RNA) where: Base-Base interactions energy: -486.537 where: short stacking energy: -190.027 Base-Backbone interact. energy: -0.000 local terms energy: -150.892432 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -633.711971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.711971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.120106 (E_RNA) where: Base-Base interactions energy: -477.251 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.001 local terms energy: -156.868693 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.362 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -622.416349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.416349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.485060 (E_RNA) where: Base-Base interactions energy: -468.056 where: short stacking energy: -186.040 Base-Backbone interact. energy: -0.214 local terms energy: -154.215650 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.863 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -611.507453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.507453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.126724 (E_RNA) where: Base-Base interactions energy: -470.576 where: short stacking energy: -183.522 Base-Backbone interact. energy: -0.001 local terms energy: -142.651374 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -609.105350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.105350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747026 (E_RNA) where: Base-Base interactions energy: -457.377 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.381 local terms energy: -151.989815 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.857 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -603.156159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507257 (E_RNA) where: Base-Base interactions energy: -463.101 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.157 local terms energy: -140.248808 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.160 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -591.634945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059847 (E_RNA) where: Base-Base interactions energy: -453.184 where: short stacking energy: -175.720 Base-Backbone interact. energy: 0.498 local terms energy: -139.823481 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -594.926080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.693719 (E_RNA) where: Base-Base interactions energy: -450.707 where: short stacking energy: -176.309 Base-Backbone interact. energy: -0.007 local terms energy: -144.979815 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -47.370 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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -652.208078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.208078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.258186 (E_RNA) where: Base-Base interactions energy: -483.817 where: short stacking energy: -187.086 Base-Backbone interact. energy: -0.004 local terms energy: -168.779411 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -645.579888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.579888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.975558 (E_RNA) where: Base-Base interactions energy: -479.580 where: short stacking energy: -183.327 Base-Backbone interact. energy: -0.000 local terms energy: -166.395517 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -638.635607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.635607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.856437 (E_RNA) where: Base-Base interactions energy: -478.456 where: short stacking energy: -183.751 Base-Backbone interact. energy: -0.014 local terms energy: -160.386258 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -626.197888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.197888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.504160 (E_RNA) where: Base-Base interactions energy: -479.454 where: short stacking energy: -184.034 Base-Backbone interact. energy: -0.001 local terms energy: -147.050002 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -623.950929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.950929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.028919 (E_RNA) where: Base-Base interactions energy: -470.387 where: short stacking energy: -176.785 Base-Backbone interact. energy: -0.042 local terms energy: -153.600128 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -617.775127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.775127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.233054 (E_RNA) where: Base-Base interactions energy: -462.686 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.011 local terms energy: -155.536066 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -614.864359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.864359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.120496 (E_RNA) where: Base-Base interactions energy: -456.303 where: short stacking energy: -176.060 Base-Backbone interact. energy: -0.004 local terms energy: -158.812921 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.986 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -589.684331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.684331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006683 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.042 local terms energy: -137.293998 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -48.599 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -592.432065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079256 (E_RNA) where: Base-Base interactions energy: -452.722 where: short stacking energy: -177.747 Base-Backbone interact. energy: 0.311 local terms energy: -140.668342 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -599.319061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987850 (E_RNA) where: Base-Base interactions energy: -459.654 where: short stacking energy: -179.313 Base-Backbone interact. energy: -0.002 local terms energy: -140.332506 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -655.979026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.979026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.077164 (E_RNA) where: Base-Base interactions energy: -490.230 where: short stacking energy: -184.372 Base-Backbone interact. energy: -0.005 local terms energy: -166.532988 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -651.619006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.619006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.774075 (E_RNA) where: Base-Base interactions energy: -484.435 where: short stacking energy: -183.095 Base-Backbone interact. energy: -0.000 local terms energy: -167.339037 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -636.339943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.339943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.616780 (E_RNA) where: Base-Base interactions energy: -481.313 where: short stacking energy: -181.782 Base-Backbone interact. energy: -0.197 local terms energy: -155.106874 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -52.017 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: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -623.327201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.327201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.422654 (E_RNA) where: Base-Base interactions energy: -468.565 where: short stacking energy: -179.621 Base-Backbone interact. energy: -0.003 local terms energy: -154.854453 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -50.535 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: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -618.496190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.496190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.722441 (E_RNA) where: Base-Base interactions energy: -469.620 where: short stacking energy: -178.560 Base-Backbone interact. energy: -0.002 local terms energy: -149.100968 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.134 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: 197 Temperature: 1.150000 Total energy: -620.090107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.090107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.213708 (E_RNA) where: Base-Base interactions energy: -474.479 where: short stacking energy: -177.975 Base-Backbone interact. energy: -0.123 local terms energy: -145.611302 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -49.252 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -599.227620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.227620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403956 (E_RNA) where: Base-Base interactions energy: -452.589 where: short stacking energy: -173.143 Base-Backbone interact. energy: -0.617 local terms energy: -146.306589 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -604.450659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.871617 (E_RNA) where: Base-Base interactions energy: -455.054 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.002 local terms energy: -149.815818 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -46.102 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -579.944478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.944478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.324655 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.038 local terms energy: -138.128409 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -46.509 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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -602.957663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.270664 (E_RNA) where: Base-Base interactions energy: -458.509 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.212 local terms energy: -144.550333 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -47.878 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -654.979257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.979257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.281710 (E_RNA) where: Base-Base interactions energy: -487.721 where: short stacking energy: -187.090 Base-Backbone interact. energy: -0.041 local terms energy: -167.520023 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.835 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -645.151735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.151735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.548342 (E_RNA) where: Base-Base interactions energy: -478.659 where: short stacking energy: -185.120 Base-Backbone interact. energy: -0.122 local terms energy: -166.766941 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.442 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: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -639.888648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.888648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.022021 (E_RNA) where: Base-Base interactions energy: -480.087 where: short stacking energy: -183.876 Base-Backbone interact. energy: -0.000 local terms energy: -159.934686 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -642.724747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.724747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.008204 (E_RNA) where: Base-Base interactions energy: -475.612 where: short stacking energy: -182.912 Base-Backbone interact. energy: -0.043 local terms energy: -167.353569 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -624.823148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.823148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.854838 (E_RNA) where: Base-Base interactions energy: -469.532 where: short stacking energy: -177.935 Base-Backbone interact. energy: -0.123 local terms energy: -155.545556 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -624.069528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.069528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.405847 (E_RNA) where: Base-Base interactions energy: -474.280 where: short stacking energy: -180.366 Base-Backbone interact. energy: -0.000 local terms energy: -150.125974 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -609.693768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.693768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.988963 (E_RNA) where: Base-Base interactions energy: -465.526 where: short stacking energy: -176.000 Base-Backbone interact. energy: -0.239 local terms energy: -144.248444 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.295 (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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -600.541278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678477 (E_RNA) where: Base-Base interactions energy: -452.375 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.001 local terms energy: -149.317249 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -592.290155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668525 (E_RNA) where: Base-Base interactions energy: -453.912 where: short stacking energy: -176.299 Base-Backbone interact. energy: -0.002 local terms energy: -138.754543 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -44.947 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -580.267836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.267836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565205 (E_RNA) where: Base-Base interactions energy: -449.170 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.043 local terms energy: -131.352021 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.093 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -653.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.564480 (E_RNA) where: Base-Base interactions energy: -488.696 where: short stacking energy: -184.461 Base-Backbone interact. energy: -0.000 local terms energy: -164.867762 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.025 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -642.861731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.861731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.356837 (E_RNA) where: Base-Base interactions energy: -486.141 where: short stacking energy: -183.509 Base-Backbone interact. energy: -0.042 local terms energy: -157.173888 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -636.600969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.600969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.909727 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -179.997 Base-Backbone interact. energy: -0.000 local terms energy: -157.637911 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -630.504940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.504940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.864253 (E_RNA) where: Base-Base interactions energy: -475.588 where: short stacking energy: -181.851 Base-Backbone interact. energy: -0.000 local terms energy: -156.245577 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -618.426216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.426216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922929 (E_RNA) where: Base-Base interactions energy: -471.868 where: short stacking energy: -182.455 Base-Backbone interact. energy: -0.000 local terms energy: -147.054721 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -615.972658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.972658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.445064 (E_RNA) where: Base-Base interactions energy: -461.094 where: short stacking energy: -179.477 Base-Backbone interact. energy: -0.019 local terms energy: -155.636845 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -614.673030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.673030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.295178 (E_RNA) where: Base-Base interactions energy: -460.910 where: short stacking energy: -176.834 Base-Backbone interact. energy: -0.001 local terms energy: -154.384432 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.090 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: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -606.366419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.366419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.695582 (E_RNA) where: Base-Base interactions energy: -463.317 where: short stacking energy: -179.263 Base-Backbone interact. energy: -0.001 local terms energy: -143.378012 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.964 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: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -604.120430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560327 (E_RNA) where: Base-Base interactions energy: -459.537 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.004 local terms energy: -145.019508 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -568.653730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.653730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.103748 (E_RNA) where: Base-Base interactions energy: -439.609 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.006 local terms energy: -129.488406 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -43.626 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -656.550306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.550306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.669256 (E_RNA) where: Base-Base interactions energy: -488.827 where: short stacking energy: -189.594 Base-Backbone interact. energy: -0.003 local terms energy: -168.469491 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -639.679836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.679836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.911737 (E_RNA) where: Base-Base interactions energy: -478.736 where: short stacking energy: -180.549 Base-Backbone interact. energy: -0.005 local terms energy: -161.170838 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.181 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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -642.036366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.036366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.275912 (E_RNA) where: Base-Base interactions energy: -478.472 where: short stacking energy: -180.767 Base-Backbone interact. energy: -0.047 local terms energy: -163.757030 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -50.341 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -631.617365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.617365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.741820 (E_RNA) where: Base-Base interactions energy: -475.134 where: short stacking energy: -184.395 Base-Backbone interact. energy: -0.001 local terms energy: -156.606858 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.927 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: 200 Temperature: 1.100000 Total energy: -611.205635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.205635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.423326 (E_RNA) where: Base-Base interactions energy: -465.865 where: short stacking energy: -176.359 Base-Backbone interact. energy: -0.340 local terms energy: -146.654904 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -620.928185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.928185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.121043 (E_RNA) where: Base-Base interactions energy: -466.026 where: short stacking energy: -181.315 Base-Backbone interact. energy: -0.003 local terms energy: -155.091437 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -591.109171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.109171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447262 (E_RNA) where: Base-Base interactions energy: -448.319 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.001 local terms energy: -143.127097 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -46.341 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -606.915611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.915611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.759766 (E_RNA) where: Base-Base interactions energy: -457.006 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.001 local terms energy: -150.753151 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.913 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: 200 Temperature: 1.300000 Total energy: -601.700377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173648 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.001 local terms energy: -156.007386 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -567.386437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065830 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.226 local terms energy: -133.716930 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -42.813 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: 201 Temperature: 0.900000 Total energy: -647.946850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.946850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.219755 (E_RNA) where: Base-Base interactions energy: -483.581 where: short stacking energy: -181.698 Base-Backbone interact. energy: -0.001 local terms energy: -164.969600 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -642.755208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.755208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.821990 (E_RNA) where: Base-Base interactions energy: -474.241 where: short stacking energy: -180.491 Base-Backbone interact. energy: -0.014 local terms energy: -168.566672 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.401 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -638.490766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.490766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.977246 (E_RNA) where: Base-Base interactions energy: -473.770 where: short stacking energy: -185.489 Base-Backbone interact. energy: -0.001 local terms energy: -165.708436 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -634.210539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.210539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.495249 (E_RNA) where: Base-Base interactions energy: -480.247 where: short stacking energy: -183.282 Base-Backbone interact. energy: -0.137 local terms energy: -154.757337 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -623.152419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.152419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.482175 (E_RNA) where: Base-Base interactions energy: -472.769 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.000 local terms energy: -150.712988 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.071 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: 201 Temperature: 1.150000 Total energy: -611.739420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.739420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.919682 (E_RNA) where: Base-Base interactions energy: -466.081 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.076 local terms energy: -145.762308 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -611.645465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.645465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.760982 (E_RNA) where: Base-Base interactions energy: -466.743 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.000 local terms energy: -145.783239 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -613.245840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.245840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.904914 (E_RNA) where: Base-Base interactions energy: -459.198 where: short stacking energy: -183.552 Base-Backbone interact. energy: -0.197 local terms energy: -154.509266 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -610.001100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090956 (E_RNA) where: Base-Base interactions energy: -455.762 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.020 local terms energy: -154.309249 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -51.087 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -563.876109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.876109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.233940 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.016 local terms energy: -137.503445 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -40.558 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -654.471990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.471990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.668679 (E_RNA) where: Base-Base interactions energy: -478.903 where: short stacking energy: -178.803 Base-Backbone interact. energy: -0.002 local terms energy: -175.763048 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -639.978372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.978372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.117149 (E_RNA) where: Base-Base interactions energy: -481.141 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.042 local terms energy: -158.933784 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -639.575040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.575040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.596330 (E_RNA) where: Base-Base interactions energy: -474.854 where: short stacking energy: -182.236 Base-Backbone interact. energy: -0.804 local terms energy: -163.938690 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.953 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: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -631.229847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.229847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.321342 (E_RNA) where: Base-Base interactions energy: -472.069 where: short stacking energy: -180.581 Base-Backbone interact. energy: -0.003 local terms energy: -160.097426 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -638.400482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.400482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.588296 (E_RNA) where: Base-Base interactions energy: -470.084 where: short stacking energy: -175.760 Base-Backbone interact. energy: -0.000 local terms energy: -168.504206 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.166 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: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -621.842390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.842390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.014944 (E_RNA) where: Base-Base interactions energy: -471.428 where: short stacking energy: -180.667 Base-Backbone interact. energy: -0.240 local terms energy: -150.346817 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -614.564468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.564468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.703576 (E_RNA) where: Base-Base interactions energy: -461.437 where: short stacking energy: -177.576 Base-Backbone interact. energy: -0.042 local terms energy: -153.224356 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.785 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -608.342881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.342881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.954731 (E_RNA) where: Base-Base interactions energy: -459.990 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.003 local terms energy: -149.678925 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -599.542489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758682 (E_RNA) where: Base-Base interactions energy: -459.141 where: short stacking energy: -178.185 Base-Backbone interact. energy: -0.169 local terms energy: -140.448839 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -49.305 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -562.452029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.452029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.902779 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -155.320 Base-Backbone interact. energy: 4.064 local terms energy: -131.526217 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 1.451 (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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -650.874606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.874606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.965288 (E_RNA) where: Base-Base interactions energy: -478.758 where: short stacking energy: -182.189 Base-Backbone interact. energy: -0.290 local terms energy: -171.917256 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.283 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -639.845959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.845959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.979894 (E_RNA) where: Base-Base interactions energy: -478.309 where: short stacking energy: -179.706 Base-Backbone interact. energy: -0.001 local terms energy: -164.900143 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -635.381623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.381623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.487430 (E_RNA) where: Base-Base interactions energy: -472.523 where: short stacking energy: -181.077 Base-Backbone interact. energy: -0.160 local terms energy: -162.804509 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -639.685530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.685530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.856047 (E_RNA) where: Base-Base interactions energy: -473.046 where: short stacking energy: -179.424 Base-Backbone interact. energy: -0.000 local terms energy: -166.810299 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -626.537000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.537000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.671852 (E_RNA) where: Base-Base interactions energy: -467.062 where: short stacking energy: -180.594 Base-Backbone interact. energy: -0.291 local terms energy: -159.691458 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -616.478619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.478619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.119852 (E_RNA) where: Base-Base interactions energy: -469.410 where: short stacking energy: -179.994 Base-Backbone interact. energy: -0.630 local terms energy: -147.079132 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -593.560456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005780 (E_RNA) where: Base-Base interactions energy: -452.226 where: short stacking energy: -176.253 Base-Backbone interact. energy: -0.043 local terms energy: -141.737382 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -607.607746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.175544 (E_RNA) where: Base-Base interactions energy: -461.149 where: short stacking energy: -177.143 Base-Backbone interact. energy: -0.000 local terms energy: -147.769390 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -593.706818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.706818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171732 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.607 local terms energy: -159.517572 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -46.903 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -562.465521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.890343 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.037 local terms energy: -131.684931 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -37.274 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -648.612310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.612310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.728081 (E_RNA) where: Base-Base interactions energy: -487.246 where: short stacking energy: -183.304 Base-Backbone interact. energy: 0.176 local terms energy: -163.810477 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -650.725026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.725026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.939264 (E_RNA) where: Base-Base interactions energy: -478.454 where: short stacking energy: -180.551 Base-Backbone interact. energy: -0.575 local terms energy: -171.909550 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -50.008 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -638.185859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.185859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.544768 (E_RNA) where: Base-Base interactions energy: -473.780 where: short stacking energy: -181.250 Base-Backbone interact. energy: -0.001 local terms energy: -164.764091 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -635.257988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.257988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.349506 (E_RNA) where: Base-Base interactions energy: -480.577 where: short stacking energy: -184.547 Base-Backbone interact. energy: -0.002 local terms energy: -154.770358 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -624.436984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.436984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.799741 (E_RNA) where: Base-Base interactions energy: -460.310 where: short stacking energy: -179.419 Base-Backbone interact. energy: -0.015 local terms energy: -164.474875 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -623.367514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.367514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.460839 (E_RNA) where: Base-Base interactions energy: -478.817 where: short stacking energy: -182.962 Base-Backbone interact. energy: -0.012 local terms energy: -144.632002 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -626.026744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.026744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.400564 (E_RNA) where: Base-Base interactions energy: -466.039 where: short stacking energy: -181.796 Base-Backbone interact. energy: -0.007 local terms energy: -160.353955 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.015 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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -597.337591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878480 (E_RNA) where: Base-Base interactions energy: -463.416 where: short stacking energy: -179.256 Base-Backbone interact. energy: -0.003 local terms energy: -134.458768 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.752 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: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -594.363472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.363472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.647108 (E_RNA) where: Base-Base interactions energy: -454.365 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.738 local terms energy: -139.544997 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -548.617964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.617964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634031 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.160 local terms energy: -126.332339 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -649.589079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.589079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.925923 (E_RNA) where: Base-Base interactions energy: -481.280 where: short stacking energy: -177.175 Base-Backbone interact. energy: -0.003 local terms energy: -168.643233 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -49.783 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -645.355088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.355088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.402369 (E_RNA) where: Base-Base interactions energy: -483.221 where: short stacking energy: -182.638 Base-Backbone interact. energy: -0.001 local terms energy: -162.180696 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -644.156855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.156855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.411841 (E_RNA) where: Base-Base interactions energy: -482.404 where: short stacking energy: -182.454 Base-Backbone interact. energy: -0.239 local terms energy: -161.769115 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -636.439533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.439533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.594331 (E_RNA) where: Base-Base interactions energy: -477.485 where: short stacking energy: -184.404 Base-Backbone interact. energy: -0.129 local terms energy: -158.980521 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.374 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -635.043057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.043057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.305304 (E_RNA) where: Base-Base interactions energy: -475.811 where: short stacking energy: -178.531 Base-Backbone interact. energy: -0.001 local terms energy: -159.493596 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.736 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -619.670823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.670823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.219140 (E_RNA) where: Base-Base interactions energy: -460.904 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.042 local terms energy: -159.455084 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -611.757211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.757211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.853360 (E_RNA) where: Base-Base interactions energy: -467.815 where: short stacking energy: -177.927 Base-Backbone interact. energy: -0.001 local terms energy: -144.037314 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -48.728 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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -604.963248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.445995 (E_RNA) where: Base-Base interactions energy: -454.188 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.043 local terms energy: -151.214654 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -50.277 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -598.132717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242262 (E_RNA) where: Base-Base interactions energy: -458.492 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.027 local terms energy: -139.723168 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -49.014 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: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -548.389011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.389011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156165 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.149 local terms energy: -134.529073 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -42.655 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: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -650.380853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.380853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.527796 (E_RNA) where: Base-Base interactions energy: -484.154 where: short stacking energy: -185.236 Base-Backbone interact. energy: -0.278 local terms energy: -166.096242 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -48.848 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -649.205406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.205406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.473737 (E_RNA) where: Base-Base interactions energy: -480.996 where: short stacking energy: -178.548 Base-Backbone interact. energy: -0.002 local terms energy: -171.303519 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -650.954482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.163268 (E_RNA) where: Base-Base interactions energy: -487.607 where: short stacking energy: -185.871 Base-Backbone interact. energy: -0.010 local terms energy: -163.546341 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -641.124635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.124635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.300425 (E_RNA) where: Base-Base interactions energy: -478.606 where: short stacking energy: -186.189 Base-Backbone interact. energy: -0.000 local terms energy: -162.694314 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.923 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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -625.778482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.960451 (E_RNA) where: Base-Base interactions energy: -467.343 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.156 local terms energy: -158.460735 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.015 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -623.424870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.424870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.993388 (E_RNA) where: Base-Base interactions energy: -461.216 where: short stacking energy: -183.108 Base-Backbone interact. energy: -0.041 local terms energy: -162.736448 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.094 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: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -618.635671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.635671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.783157 (E_RNA) where: Base-Base interactions energy: -461.896 where: short stacking energy: -181.162 Base-Backbone interact. energy: -0.001 local terms energy: -156.886962 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.750 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -611.774483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.774483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.454591 (E_RNA) where: Base-Base interactions energy: -454.477 where: short stacking energy: -177.097 Base-Backbone interact. energy: -0.309 local terms energy: -157.668558 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.271 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -596.751419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.337793 (E_RNA) where: Base-Base interactions energy: -458.731 where: short stacking energy: -178.396 Base-Backbone interact. energy: -0.159 local terms energy: -138.447928 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -49.168 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: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -558.217709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.217709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.937996 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.162 local terms energy: -129.692584 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -40.457 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -658.756994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.756994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.916881 (E_RNA) where: Base-Base interactions energy: -485.940 where: short stacking energy: -187.178 Base-Backbone interact. energy: -0.001 local terms energy: -172.976495 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -52.347 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -640.534634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.534634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.956004 (E_RNA) where: Base-Base interactions energy: -477.673 where: short stacking energy: -185.649 Base-Backbone interact. energy: -0.571 local terms energy: -162.712369 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -633.679310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.679310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.195064 (E_RNA) where: Base-Base interactions energy: -472.507 where: short stacking energy: -184.469 Base-Backbone interact. energy: -0.289 local terms energy: -164.536282 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -630.372392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.372392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.576517 (E_RNA) where: Base-Base interactions energy: -465.837 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.001 local terms energy: -164.738077 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -616.368564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.368564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.506576 (E_RNA) where: Base-Base interactions energy: -465.830 where: short stacking energy: -179.265 Base-Backbone interact. energy: -0.042 local terms energy: -150.635054 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -623.059226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.059226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.460614 (E_RNA) where: Base-Base interactions energy: -468.663 where: short stacking energy: -177.290 Base-Backbone interact. energy: -0.001 local terms energy: -154.795684 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -613.594844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.594844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.763584 (E_RNA) where: Base-Base interactions energy: -475.740 where: short stacking energy: -179.887 Base-Backbone interact. energy: -0.244 local terms energy: -137.780046 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -48.730 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: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -600.676297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.676297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.240519 (E_RNA) where: Base-Base interactions energy: -455.150 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.281 local terms energy: -145.809416 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -46.635 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -617.693425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.693425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.779703 (E_RNA) where: Base-Base interactions energy: -467.700 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.001 local terms energy: -150.079183 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -47.811 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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -548.846455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.846455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.556551 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.048 local terms energy: -124.976058 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -39.761 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -651.744410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.744410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.858973 (E_RNA) where: Base-Base interactions energy: -490.482 where: short stacking energy: -182.276 Base-Backbone interact. energy: -0.575 local terms energy: -161.512814 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -646.485071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.485071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.762522 (E_RNA) where: Base-Base interactions energy: -487.190 where: short stacking energy: -191.243 Base-Backbone interact. energy: -0.003 local terms energy: -159.569532 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.796 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -639.464590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.464590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.769100 (E_RNA) where: Base-Base interactions energy: -475.734 where: short stacking energy: -187.158 Base-Backbone interact. energy: -0.001 local terms energy: -164.034626 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -637.361736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.361736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.433108 (E_RNA) where: Base-Base interactions energy: -472.179 where: short stacking energy: -177.395 Base-Backbone interact. energy: -0.000 local terms energy: -165.254139 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.416 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -621.058916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.058916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.389974 (E_RNA) where: Base-Base interactions energy: -461.594 where: short stacking energy: -167.814 Base-Backbone interact. energy: 0.101 local terms energy: -160.833750 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -623.775169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.775169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.920708 (E_RNA) where: Base-Base interactions energy: -476.483 where: short stacking energy: -181.028 Base-Backbone interact. energy: -0.461 local terms energy: -146.976133 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.651 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: 208 Temperature: 1.200000 Total energy: -597.699127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968842 (E_RNA) where: Base-Base interactions energy: -451.010 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.016 local terms energy: -146.942541 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.878 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -605.434362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.557142 (E_RNA) where: Base-Base interactions energy: -457.755 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.000 local terms energy: -147.801258 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.133 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -550.171570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.171570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.245102 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -156.517 Base-Backbone interact. energy: 0.412 local terms energy: -126.632998 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -601.867649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.324508 (E_RNA) where: Base-Base interactions energy: -450.624 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.005 local terms energy: -151.696175 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.311 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -658.957187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.957187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.245365 (E_RNA) where: Base-Base interactions energy: -492.250 where: short stacking energy: -187.741 Base-Backbone interact. energy: -0.239 local terms energy: -166.756617 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -647.722969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.722969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.823372 (E_RNA) where: Base-Base interactions energy: -487.487 where: short stacking energy: -183.978 Base-Backbone interact. energy: -0.043 local terms energy: -160.293724 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -48.444 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -631.522387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.522387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.642002 (E_RNA) where: Base-Base interactions energy: -476.447 where: short stacking energy: -180.571 Base-Backbone interact. energy: -0.280 local terms energy: -157.876236 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -630.627696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.627696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.657603 (E_RNA) where: Base-Base interactions energy: -468.516 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.696 local terms energy: -161.601673 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -625.457409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.457409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.959099 (E_RNA) where: Base-Base interactions energy: -464.088 where: short stacking energy: -179.535 Base-Backbone interact. energy: -0.220 local terms energy: -161.651238 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -616.605451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.605451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.733709 (E_RNA) where: Base-Base interactions energy: -475.497 where: short stacking energy: -182.813 Base-Backbone interact. energy: -0.076 local terms energy: -141.161354 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.159 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -604.387363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512809 (E_RNA) where: Base-Base interactions energy: -457.674 where: short stacking energy: -178.605 Base-Backbone interact. energy: -0.267 local terms energy: -146.572415 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -48.903 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -606.844592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.844592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.054627 (E_RNA) where: Base-Base interactions energy: -455.158 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.217 local terms energy: -151.679280 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -543.031241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.031241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.414276 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.091 local terms energy: -142.748718 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -596.612845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.612845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045229 (E_RNA) where: Base-Base interactions energy: -464.270 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.042 local terms energy: -132.734027 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -47.779 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: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -647.613532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.613532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.930030 (E_RNA) where: Base-Base interactions energy: -484.135 where: short stacking energy: -186.267 Base-Backbone interact. energy: -0.242 local terms energy: -163.552411 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -648.857192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.857192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.984864 (E_RNA) where: Base-Base interactions energy: -488.866 where: short stacking energy: -180.434 Base-Backbone interact. energy: -0.000 local terms energy: -160.356136 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -638.460950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.460950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.582884 (E_RNA) where: Base-Base interactions energy: -476.447 where: short stacking energy: -184.708 Base-Backbone interact. energy: -0.041 local terms energy: -162.094739 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -51.900 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -607.053891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.053891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459693 (E_RNA) where: Base-Base interactions energy: -458.909 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.007 local terms energy: -149.590076 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -626.800353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.800353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.095058 (E_RNA) where: Base-Base interactions energy: -469.561 where: short stacking energy: -179.873 Base-Backbone interact. energy: -0.001 local terms energy: -162.460751 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -607.035186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149204 (E_RNA) where: Base-Base interactions energy: -456.345 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.122 local terms energy: -150.681959 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -48.709 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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -613.659955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.659955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.215503 (E_RNA) where: Base-Base interactions energy: -464.525 where: short stacking energy: -179.437 Base-Backbone interact. energy: -0.127 local terms energy: -149.866519 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -611.494404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.494404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.729364 (E_RNA) where: Base-Base interactions energy: -460.269 where: short stacking energy: -176.390 Base-Backbone interact. energy: -0.165 local terms energy: -151.400207 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -587.421374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646804 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.001 local terms energy: -142.545941 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -46.432 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -550.991326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.991326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.999533 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.724 local terms energy: -124.311865 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -645.432204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.432204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.731541 (E_RNA) where: Base-Base interactions energy: -482.120 where: short stacking energy: -181.700 Base-Backbone interact. energy: -0.000 local terms energy: -163.610647 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -647.878142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.878142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.604495 (E_RNA) where: Base-Base interactions energy: -486.640 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.043 local terms energy: -163.034832 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -639.549431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.549431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.050924 (E_RNA) where: Base-Base interactions energy: -475.300 where: short stacking energy: -181.631 Base-Backbone interact. energy: -0.001 local terms energy: -164.749353 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -633.870039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.870039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.189685 (E_RNA) where: Base-Base interactions energy: -483.489 where: short stacking energy: -186.384 Base-Backbone interact. energy: -0.289 local terms energy: -150.411700 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -609.342944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.342944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.625952 (E_RNA) where: Base-Base interactions energy: -458.430 where: short stacking energy: -179.645 Base-Backbone interact. energy: -0.003 local terms energy: -156.916082 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -627.872914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.872914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.209877 (E_RNA) where: Base-Base interactions energy: -472.465 where: short stacking energy: -183.857 Base-Backbone interact. energy: -0.000 local terms energy: -156.906139 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -604.481721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.481721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996843 (E_RNA) where: Base-Base interactions energy: -458.200 where: short stacking energy: -175.469 Base-Backbone interact. energy: -0.253 local terms energy: -146.543962 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -605.793685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.793685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.617476 (E_RNA) where: Base-Base interactions energy: -460.819 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.576 local terms energy: -145.222082 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -595.488138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006744 (E_RNA) where: Base-Base interactions energy: -455.958 where: short stacking energy: -171.429 Base-Backbone interact. energy: -1.437 local terms energy: -138.743265 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -546.105868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.105868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.873453 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -149.822 Base-Backbone interact. energy: 2.309 local terms energy: -133.608158 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -39.176 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: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -655.581127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.581127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.887901 (E_RNA) where: Base-Base interactions energy: -490.190 where: short stacking energy: -190.601 Base-Backbone interact. energy: -0.698 local terms energy: -165.246081 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -640.317252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.317252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.526985 (E_RNA) where: Base-Base interactions energy: -473.865 where: short stacking energy: -181.167 Base-Backbone interact. energy: -0.042 local terms energy: -166.620068 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -641.217193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.217193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.224441 (E_RNA) where: Base-Base interactions energy: -480.405 where: short stacking energy: -180.623 Base-Backbone interact. energy: -0.122 local terms energy: -160.697208 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -636.566489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.566489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.012294 (E_RNA) where: Base-Base interactions energy: -479.394 where: short stacking energy: -182.801 Base-Backbone interact. energy: -0.001 local terms energy: -157.617832 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -634.655829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.655829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.877131 (E_RNA) where: Base-Base interactions energy: -477.345 where: short stacking energy: -185.069 Base-Backbone interact. energy: -0.158 local terms energy: -158.213929 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -601.066092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.302299 (E_RNA) where: Base-Base interactions energy: -463.856 where: short stacking energy: -180.147 Base-Backbone interact. energy: -0.281 local terms energy: -137.833849 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -622.554296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.554296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.967548 (E_RNA) where: Base-Base interactions energy: -468.880 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.087020 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.832 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: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -614.170289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.170289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.399472 (E_RNA) where: Base-Base interactions energy: -462.381 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.588 local terms energy: -151.666463 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -579.188218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.460902 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.650 local terms energy: -139.899408 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -543.224967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.863581 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.068 local terms energy: -136.696809 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -653.689473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.689473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.841071 (E_RNA) where: Base-Base interactions energy: -490.434 where: short stacking energy: -183.864 Base-Backbone interact. energy: -0.122 local terms energy: -163.284806 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -650.119301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.119301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.529046 (E_RNA) where: Base-Base interactions energy: -487.632 where: short stacking energy: -190.676 Base-Backbone interact. energy: -0.534 local terms energy: -162.362594 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -51.013 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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -636.418276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.418276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.598027 (E_RNA) where: Base-Base interactions energy: -479.295 where: short stacking energy: -181.359 Base-Backbone interact. energy: -0.781 local terms energy: -156.522340 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -639.617958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.617958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.782058 (E_RNA) where: Base-Base interactions energy: -479.878 where: short stacking energy: -182.928 Base-Backbone interact. energy: -0.239 local terms energy: -159.665744 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.050 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -621.693876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.693876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.853645 (E_RNA) where: Base-Base interactions energy: -463.170 where: short stacking energy: -178.135 Base-Backbone interact. energy: -0.041 local terms energy: -159.956875 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -617.899567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.899567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.195849 (E_RNA) where: Base-Base interactions energy: -468.478 where: short stacking energy: -178.742 Base-Backbone interact. energy: -0.045 local terms energy: -149.672348 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.700 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -595.399844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227906 (E_RNA) where: Base-Base interactions energy: -450.362 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.662 local terms energy: -145.203865 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -591.707223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.194462 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -171.108 Base-Backbone interact. energy: -1.187 local terms energy: -149.272318 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -593.235798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.597932 (E_RNA) where: Base-Base interactions energy: -455.368 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.001 local terms energy: -138.229045 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -44.836 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: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -531.780270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.780270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.852274 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.070 local terms energy: -135.655998 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -657.967293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.967293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.157022 (E_RNA) where: Base-Base interactions energy: -488.856 where: short stacking energy: -186.343 Base-Backbone interact. energy: -0.488 local terms energy: -168.813293 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -645.373110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.373110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.752703 (E_RNA) where: Base-Base interactions energy: -480.700 where: short stacking energy: -184.487 Base-Backbone interact. energy: -0.000 local terms energy: -165.052478 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -654.856380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.856380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.054929 (E_RNA) where: Base-Base interactions energy: -482.209 where: short stacking energy: -185.107 Base-Backbone interact. energy: -0.001 local terms energy: -172.844560 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.879 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -628.594293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.594293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.876693 (E_RNA) where: Base-Base interactions energy: -469.988 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.318 local terms energy: -158.570852 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -618.428321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.428321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.763127 (E_RNA) where: Base-Base interactions energy: -466.284 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.000 local terms energy: -153.170440 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -614.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.821031 (E_RNA) where: Base-Base interactions energy: -469.230 where: short stacking energy: -183.426 Base-Backbone interact. energy: -0.000 local terms energy: -145.590365 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -607.453651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.453651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.782573 (E_RNA) where: Base-Base interactions energy: -460.029 where: short stacking energy: -178.954 Base-Backbone interact. energy: -0.281 local terms energy: -148.097822 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -576.603114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.603114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.933842 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.025 local terms energy: -129.920304 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.331 (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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -596.424690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.424690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632599 (E_RNA) where: Base-Base interactions energy: -454.332 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.001 local terms energy: -143.147568 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -535.641802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.641802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.607074 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.073 local terms energy: -133.995871 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -38.145 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -656.137771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.137771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.323047 (E_RNA) where: Base-Base interactions energy: -490.700 where: short stacking energy: -190.696 Base-Backbone interact. energy: -0.156 local terms energy: -165.467002 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.662 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -654.187531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.187531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.535376 (E_RNA) where: Base-Base interactions energy: -493.852 where: short stacking energy: -190.276 Base-Backbone interact. energy: -0.216 local terms energy: -160.466430 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -646.406093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.406093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.864248 (E_RNA) where: Base-Base interactions energy: -476.151 where: short stacking energy: -188.087 Base-Backbone interact. energy: -0.212 local terms energy: -170.501777 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -635.134799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.134799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.204421 (E_RNA) where: Base-Base interactions energy: -477.807 where: short stacking energy: -186.087 Base-Backbone interact. energy: -0.158 local terms energy: -159.027737 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -614.076599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.076599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.482742 (E_RNA) where: Base-Base interactions energy: -465.396 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.320 local terms energy: -148.766549 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -617.477938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.477938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.929657 (E_RNA) where: Base-Base interactions energy: -466.299 where: short stacking energy: -173.252 Base-Backbone interact. energy: -1.103 local terms energy: -150.527341 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -46.385 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -618.442324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.442324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.907143 (E_RNA) where: Base-Base interactions energy: -456.633 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.047 local terms energy: -162.226612 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.477 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: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -582.589451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033289 (E_RNA) where: Base-Base interactions energy: -453.571 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.000 local terms energy: -130.414917 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -571.996911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246416 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.008 local terms energy: -138.992343 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -46.016 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -532.867396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.867396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226844 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.843 local terms energy: -134.687437 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -651.517274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.517274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.843610 (E_RNA) where: Base-Base interactions energy: -490.197 where: short stacking energy: -184.332 Base-Backbone interact. energy: -0.000 local terms energy: -161.892725 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -644.905604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.905604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.376320 (E_RNA) where: Base-Base interactions energy: -481.982 where: short stacking energy: -188.799 Base-Backbone interact. energy: -0.003 local terms energy: -163.390921 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -654.609297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.609297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.695006 (E_RNA) where: Base-Base interactions energy: -485.874 where: short stacking energy: -184.355 Base-Backbone interact. energy: -0.240 local terms energy: -168.581468 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -637.436091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.702527 (E_RNA) where: Base-Base interactions energy: -481.617 where: short stacking energy: -181.309 Base-Backbone interact. energy: -0.042 local terms energy: -156.043602 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -618.669382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.669382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.871361 (E_RNA) where: Base-Base interactions energy: -464.904 where: short stacking energy: -180.538 Base-Backbone interact. energy: -0.001 local terms energy: -153.966697 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -617.223698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.223698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.768445 (E_RNA) where: Base-Base interactions energy: -458.956 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.003 local terms energy: -158.809714 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -603.399720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681833 (E_RNA) where: Base-Base interactions energy: -461.853 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.001 local terms energy: -141.829406 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -605.384054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680349 (E_RNA) where: Base-Base interactions energy: -451.411 where: short stacking energy: -177.143 Base-Backbone interact. energy: -0.233 local terms energy: -154.036422 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.398 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: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -589.960670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203294 (E_RNA) where: Base-Base interactions energy: -449.847 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.326 local terms energy: -140.030867 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.472 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: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -509.663241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.847557 (E_RNA) where: Base-Base interactions energy: -387.460 where: short stacking energy: -135.652 Base-Backbone interact. energy: 1.000 local terms energy: -125.386940 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -662.113615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.113615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.430707 (E_RNA) where: Base-Base interactions energy: -492.086 where: short stacking energy: -188.805 Base-Backbone interact. energy: -0.041 local terms energy: -170.302931 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -49.411 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -641.964369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.964369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.105737 (E_RNA) where: Base-Base interactions energy: -482.107 where: short stacking energy: -181.620 Base-Backbone interact. energy: -0.000 local terms energy: -159.998537 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.960 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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -637.248745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.248745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.414413 (E_RNA) where: Base-Base interactions energy: -478.818 where: short stacking energy: -186.022 Base-Backbone interact. energy: -0.251 local terms energy: -158.345738 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -618.030815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.030815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.639994 (E_RNA) where: Base-Base interactions energy: -456.894 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.214 local terms energy: -161.532415 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -633.687020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.687020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.047200 (E_RNA) where: Base-Base interactions energy: -471.110 where: short stacking energy: -182.898 Base-Backbone interact. energy: -0.197 local terms energy: -162.740671 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -606.207148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.207148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865899 (E_RNA) where: Base-Base interactions energy: -452.439 where: short stacking energy: -178.865 Base-Backbone interact. energy: -0.122 local terms energy: -154.304571 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -621.329347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.329347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.850435 (E_RNA) where: Base-Base interactions energy: -461.078 where: short stacking energy: -178.566 Base-Backbone interact. energy: -0.001 local terms energy: -160.772022 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.814 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: 217 Temperature: 1.250000 Total energy: -590.261178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.670268 (E_RNA) where: Base-Base interactions energy: -448.640 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.126 local terms energy: -141.998702 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -599.479962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831590 (E_RNA) where: Base-Base interactions energy: -463.799 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.002 local terms energy: -136.031507 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -47.176 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -523.321665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.951844 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -152.345 Base-Backbone interact. energy: 2.477 local terms energy: -138.075153 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -647.487693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.487693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.662454 (E_RNA) where: Base-Base interactions energy: -490.021 where: short stacking energy: -185.483 Base-Backbone interact. energy: -0.082 local terms energy: -157.655060 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -641.060292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.060292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.106231 (E_RNA) where: Base-Base interactions energy: -477.884 where: short stacking energy: -180.878 Base-Backbone interact. energy: -0.002 local terms energy: -163.219938 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.182 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -628.955096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.955096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.181481 (E_RNA) where: Base-Base interactions energy: -467.354 where: short stacking energy: -180.326 Base-Backbone interact. energy: -0.241 local terms energy: -161.586640 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -632.527195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.527195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.556200 (E_RNA) where: Base-Base interactions energy: -471.761 where: short stacking energy: -179.118 Base-Backbone interact. energy: -0.166 local terms energy: -160.629534 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.564 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -633.714045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.714045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.026486 (E_RNA) where: Base-Base interactions energy: -475.526 where: short stacking energy: -180.177 Base-Backbone interact. energy: -0.156 local terms energy: -158.343986 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.449 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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -617.335265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.335265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.056927 (E_RNA) where: Base-Base interactions energy: -472.352 where: short stacking energy: -181.237 Base-Backbone interact. energy: -0.002 local terms energy: -145.703469 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -625.590393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.590393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.914065 (E_RNA) where: Base-Base interactions energy: -473.558 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.293 local terms energy: -152.063098 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -591.019261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.702878 (E_RNA) where: Base-Base interactions energy: -457.876 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.007 local terms energy: -133.948719 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -595.464253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737755 (E_RNA) where: Base-Base interactions energy: -463.538 where: short stacking energy: -176.984 Base-Backbone interact. energy: -0.042 local terms energy: -132.157636 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -48.427 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: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -529.396618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.396618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.906308 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -145.317 Base-Backbone interact. energy: -1.223 local terms energy: -134.765145 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -651.759198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.759198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.236212 (E_RNA) where: Base-Base interactions energy: -482.985 where: short stacking energy: -184.514 Base-Backbone interact. energy: -0.000 local terms energy: -169.250882 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -642.750500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.750500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.102626 (E_RNA) where: Base-Base interactions energy: -483.908 where: short stacking energy: -188.985 Base-Backbone interact. energy: -0.003 local terms energy: -159.191917 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -635.529920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.529920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.781856 (E_RNA) where: Base-Base interactions energy: -486.620 where: short stacking energy: -185.715 Base-Backbone interact. energy: -0.003 local terms energy: -149.158889 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -631.059623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.059623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.180306 (E_RNA) where: Base-Base interactions energy: -480.080 where: short stacking energy: -183.340 Base-Backbone interact. energy: -0.122 local terms energy: -150.977863 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.269 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -618.072165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.072165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.505612 (E_RNA) where: Base-Base interactions energy: -462.874 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.043 local terms energy: -156.295185 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -612.269700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.269700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.414870 (E_RNA) where: Base-Base interactions energy: -465.264 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.001 local terms energy: -149.978079 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -616.538879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.538879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856203 (E_RNA) where: Base-Base interactions energy: -465.386 where: short stacking energy: -176.823 Base-Backbone interact. energy: -0.000 local terms energy: -151.469730 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -611.054243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.054243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.270399 (E_RNA) where: Base-Base interactions energy: -463.909 where: short stacking energy: -179.793 Base-Backbone interact. energy: -0.004 local terms energy: -147.356964 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.864 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: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -572.165481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249373 (E_RNA) where: Base-Base interactions energy: -452.349 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.240 local terms energy: -121.704114 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -516.849874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.849874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.567831 (E_RNA) where: Base-Base interactions energy: -392.598 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.694 local terms energy: -127.276121 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -653.846210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.846210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.381197 (E_RNA) where: Base-Base interactions energy: -482.683 where: short stacking energy: -187.629 Base-Backbone interact. energy: -0.700 local terms energy: -170.997799 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -645.139476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.139476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.319770 (E_RNA) where: Base-Base interactions energy: -480.863 where: short stacking energy: -185.585 Base-Backbone interact. energy: -0.590 local terms energy: -164.780397 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -647.160469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.160469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.262355 (E_RNA) where: Base-Base interactions energy: -483.160 where: short stacking energy: -181.354 Base-Backbone interact. energy: -0.156 local terms energy: -163.945704 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -628.539870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.539870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.665165 (E_RNA) where: Base-Base interactions energy: -473.798 where: short stacking energy: -181.053 Base-Backbone interact. energy: -0.008 local terms energy: -154.859311 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -50.017 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -618.958996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.958996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.175668 (E_RNA) where: Base-Base interactions energy: -460.633 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.123 local terms energy: -158.444723 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -616.298466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.298466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.705177 (E_RNA) where: Base-Base interactions energy: -456.315 where: short stacking energy: -170.401 Base-Backbone interact. energy: 0.712 local terms energy: -161.102379 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -48.786 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -620.754441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.754441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.921192 (E_RNA) where: Base-Base interactions energy: -472.289 where: short stacking energy: -179.334 Base-Backbone interact. energy: -0.122 local terms energy: -148.510777 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.945 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: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -612.351359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.351359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.650224 (E_RNA) where: Base-Base interactions energy: -463.741 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.156 local terms energy: -148.752799 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -538.312378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.312378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556372 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -151.130 Base-Backbone interact. energy: 3.234 local terms energy: -135.658475 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -564.241809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.241809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647717 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.634 local terms energy: -134.283166 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -653.980186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.980186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.091669 (E_RNA) where: Base-Base interactions energy: -492.241 where: short stacking energy: -190.469 Base-Backbone interact. energy: -0.211 local terms energy: -161.639912 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.742 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -642.324643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.324643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.807125 (E_RNA) where: Base-Base interactions energy: -488.513 where: short stacking energy: -184.106 Base-Backbone interact. energy: -0.001 local terms energy: -154.293111 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -636.560476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.560476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.698141 (E_RNA) where: Base-Base interactions energy: -476.217 where: short stacking energy: -178.172 Base-Backbone interact. energy: -0.204 local terms energy: -160.858150 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -624.363121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.363121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.708854 (E_RNA) where: Base-Base interactions energy: -466.724 where: short stacking energy: -176.697 Base-Backbone interact. energy: -0.000 local terms energy: -157.984852 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.738 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -625.535282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.535282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.793864 (E_RNA) where: Base-Base interactions energy: -470.252 where: short stacking energy: -180.098 Base-Backbone interact. energy: -0.019 local terms energy: -156.152471 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.259 (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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -620.715923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.715923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.996119 (E_RNA) where: Base-Base interactions energy: -473.348 where: short stacking energy: -180.170 Base-Backbone interact. energy: -0.042 local terms energy: -147.605871 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.710 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -613.516977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.516977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692798 (E_RNA) where: Base-Base interactions energy: -454.837 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.787 local terms energy: -158.069494 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -598.680104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.877450 (E_RNA) where: Base-Base interactions energy: -458.657 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.149 local terms energy: -140.071167 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -535.365578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.365578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.602022 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.781 local terms energy: -133.265027 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -585.781996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.781996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382268 (E_RNA) where: Base-Base interactions energy: -451.079 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -135.530603 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -645.371035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.371035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.503448 (E_RNA) where: Base-Base interactions energy: -479.185 where: short stacking energy: -184.408 Base-Backbone interact. energy: -0.985 local terms energy: -165.333988 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -652.019493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.019493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.111741 (E_RNA) where: Base-Base interactions energy: -490.263 where: short stacking energy: -189.943 Base-Backbone interact. energy: -0.291 local terms energy: -161.557158 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.335 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -636.183940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.183940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.611069 (E_RNA) where: Base-Base interactions energy: -483.253 where: short stacking energy: -182.245 Base-Backbone interact. energy: -0.000 local terms energy: -153.525289 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -626.585131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.585131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.925734 (E_RNA) where: Base-Base interactions energy: -478.974 where: short stacking energy: -187.247 Base-Backbone interact. energy: -0.176 local terms energy: -147.775698 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -46.211 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -626.181188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.181188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.629396 (E_RNA) where: Base-Base interactions energy: -466.190 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.042 local terms energy: -160.397979 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -605.918276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.918276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995243 (E_RNA) where: Base-Base interactions energy: -463.386 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.409 local terms energy: -143.893030 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -601.721661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.721661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082611 (E_RNA) where: Base-Base interactions energy: -463.413 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.042 local terms energy: -140.011424 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -603.064034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.405881 (E_RNA) where: Base-Base interactions energy: -459.071 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.000 local terms energy: -144.334346 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -46.108 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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -607.177751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694205 (E_RNA) where: Base-Base interactions energy: -459.425 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.455 local terms energy: -149.539687 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -520.981098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.181164 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -148.355 Base-Backbone interact. energy: 1.531 local terms energy: -125.113499 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -645.696304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.696304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.923916 (E_RNA) where: Base-Base interactions energy: -483.204 where: short stacking energy: -187.151 Base-Backbone interact. energy: -0.003 local terms energy: -163.152176 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -651.853970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.853970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.899703 (E_RNA) where: Base-Base interactions energy: -482.896 where: short stacking energy: -184.232 Base-Backbone interact. energy: -0.001 local terms energy: -169.002606 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -49.312 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -639.623529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.623529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.157430 (E_RNA) where: Base-Base interactions energy: -477.792 where: short stacking energy: -184.352 Base-Backbone interact. energy: -0.001 local terms energy: -164.961891 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -627.716840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.716840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.120537 (E_RNA) where: Base-Base interactions energy: -473.450 where: short stacking energy: -182.596 Base-Backbone interact. energy: 0.422 local terms energy: -156.313130 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -618.164384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.164384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.174572 (E_RNA) where: Base-Base interactions energy: -483.698 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.000 local terms energy: -134.476369 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -46.840 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -611.896704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.896704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.115976 (E_RNA) where: Base-Base interactions energy: -456.314 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.021 local terms energy: -155.781595 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -49.119 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -612.151829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.151829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.410062 (E_RNA) where: Base-Base interactions energy: -462.495 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.002 local terms energy: -150.844934 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -615.027817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.027817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.345901 (E_RNA) where: Base-Base interactions energy: -456.684 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.002 local terms energy: -158.660352 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -599.036484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.277196 (E_RNA) where: Base-Base interactions energy: -454.559 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.576 local terms energy: -144.141921 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -511.916113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.916113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.668037 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.912 local terms energy: -133.997618 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -652.862335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.862335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.895267 (E_RNA) where: Base-Base interactions energy: -490.321 where: short stacking energy: -185.321 Base-Backbone interact. energy: -0.002 local terms energy: -162.572892 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -638.642135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.642135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.172927 (E_RNA) where: Base-Base interactions energy: -478.460 where: short stacking energy: -183.890 Base-Backbone interact. energy: -0.001 local terms energy: -160.891044 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -629.812104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.812104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.033595 (E_RNA) where: Base-Base interactions energy: -467.613 where: short stacking energy: -182.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.241509 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.221 (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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -634.169395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.169395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.315505 (E_RNA) where: Base-Base interactions energy: -480.438 where: short stacking energy: -189.606 Base-Backbone interact. energy: -0.244 local terms energy: -156.947709 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -621.535782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.535782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.681342 (E_RNA) where: Base-Base interactions energy: -474.492 where: short stacking energy: -179.197 Base-Backbone interact. energy: -0.003 local terms energy: -147.186664 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -47.167 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: 224 Temperature: 1.150000 Total energy: -612.395115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.534611 (E_RNA) where: Base-Base interactions energy: -461.021 where: short stacking energy: -177.538 Base-Backbone interact. energy: -0.059 local terms energy: -151.454787 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -613.233770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.233770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.448843 (E_RNA) where: Base-Base interactions energy: -467.259 where: short stacking energy: -179.144 Base-Backbone interact. energy: -0.001 local terms energy: -146.189322 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.631 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -603.911267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.274727 (E_RNA) where: Base-Base interactions energy: -456.915 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.287 local terms energy: -147.072965 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.643 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: 224 Temperature: 1.300000 Total energy: -593.170543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356590 (E_RNA) where: Base-Base interactions energy: -455.730 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.701 local terms energy: -136.925387 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -48.785 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -536.141373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.525606 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.615 local terms energy: -131.092536 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -654.142730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.142730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.188894 (E_RNA) where: Base-Base interactions energy: -488.592 where: short stacking energy: -187.760 Base-Backbone interact. energy: -0.000 local terms energy: -165.597020 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -650.407759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.407759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.493200 (E_RNA) where: Base-Base interactions energy: -484.054 where: short stacking energy: -186.722 Base-Backbone interact. energy: -0.000 local terms energy: -166.439228 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -626.450970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.450970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.735825 (E_RNA) where: Base-Base interactions energy: -469.355 where: short stacking energy: -180.749 Base-Backbone interact. energy: -0.629 local terms energy: -156.751489 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -49.761 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -636.926064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.926064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.389026 (E_RNA) where: Base-Base interactions energy: -471.463 where: short stacking energy: -181.925 Base-Backbone interact. energy: -0.000 local terms energy: -165.925825 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -626.202301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.202301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.527375 (E_RNA) where: Base-Base interactions energy: -466.407 where: short stacking energy: -181.644 Base-Backbone interact. energy: -0.047 local terms energy: -161.009092 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -612.999003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.999003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.072272 (E_RNA) where: Base-Base interactions energy: -459.290 where: short stacking energy: -168.726 Base-Backbone interact. energy: -1.193 local terms energy: -152.588733 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -48.317 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -612.338244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.338244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.517225 (E_RNA) where: Base-Base interactions energy: -462.471 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.151 local terms energy: -149.894780 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -598.831685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.166687 (E_RNA) where: Base-Base interactions energy: -458.260 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.280 local terms energy: -140.625899 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.423 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -587.602721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047920 (E_RNA) where: Base-Base interactions energy: -448.148 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.087 local terms energy: -142.940916 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -515.314068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.314068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285713 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -144.055 Base-Backbone interact. energy: 0.150 local terms energy: -119.648042 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -645.473854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.473854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.765673 (E_RNA) where: Base-Base interactions energy: -481.669 where: short stacking energy: -186.284 Base-Backbone interact. energy: -0.003 local terms energy: -164.093449 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -643.188417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.396385 (E_RNA) where: Base-Base interactions energy: -486.151 where: short stacking energy: -181.079 Base-Backbone interact. energy: -0.042 local terms energy: -157.203394 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -630.230784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.230784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.641383 (E_RNA) where: Base-Base interactions energy: -471.166 where: short stacking energy: -177.993 Base-Backbone interact. energy: -0.001 local terms energy: -159.474383 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -623.479584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.479584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.648059 (E_RNA) where: Base-Base interactions energy: -471.753 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.043 local terms energy: -151.851795 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -49.102 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: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -622.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.338619 (E_RNA) where: Base-Base interactions energy: -473.788 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.001 local terms energy: -148.549593 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -48.896 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: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -613.797470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.797470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.142548 (E_RNA) where: Base-Base interactions energy: -472.127 where: short stacking energy: -180.645 Base-Backbone interact. energy: -0.001 local terms energy: -142.014629 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -48.272 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -605.704292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.170028 (E_RNA) where: Base-Base interactions energy: -466.827 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.535 local terms energy: -138.808640 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -604.998120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.998120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.495377 (E_RNA) where: Base-Base interactions energy: -457.379 where: short stacking energy: -175.776 Base-Backbone interact. energy: -0.320 local terms energy: -147.795661 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -578.850958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.850958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219179 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.006 local terms energy: -138.970885 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -505.886749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.886749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609272 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -139.447 Base-Backbone interact. energy: -0.093 local terms energy: -112.649490 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -38.318 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: 227 Temperature: 0.900000 Total energy: -658.086968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.086968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.153394 (E_RNA) where: Base-Base interactions energy: -495.054 where: short stacking energy: -193.343 Base-Backbone interact. energy: -0.002 local terms energy: -163.097520 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.652 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: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -647.103739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.103739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.292100 (E_RNA) where: Base-Base interactions energy: -483.847 where: short stacking energy: -183.777 Base-Backbone interact. energy: -0.289 local terms energy: -163.156259 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -636.138068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.138068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.325634 (E_RNA) where: Base-Base interactions energy: -487.816 where: short stacking energy: -187.071 Base-Backbone interact. energy: -0.487 local terms energy: -148.022547 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -46.537 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -631.635407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.635407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.385174 (E_RNA) where: Base-Base interactions energy: -468.240 where: short stacking energy: -177.519 Base-Backbone interact. energy: -0.000 local terms energy: -164.144338 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -617.316442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.316442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.459040 (E_RNA) where: Base-Base interactions energy: -468.480 where: short stacking energy: -179.801 Base-Backbone interact. energy: -0.124 local terms energy: -148.854888 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -50.229 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -614.092556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.092556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.439272 (E_RNA) where: Base-Base interactions energy: -458.604 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.544 local terms energy: -156.468564 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -611.393229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.393229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.718542 (E_RNA) where: Base-Base interactions energy: -460.841 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.281 local terms energy: -150.596626 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -615.911105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.911105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.318144 (E_RNA) where: Base-Base interactions energy: -464.050 where: short stacking energy: -174.417 Base-Backbone interact. energy: -0.001 local terms energy: -152.266830 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.525 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: 227 Temperature: 1.300000 Total energy: -596.978717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282724 (E_RNA) where: Base-Base interactions energy: -456.375 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.003 local terms energy: -141.925129 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -518.748760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.748760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.778094 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.722 local terms energy: -130.009835 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -648.915693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.915693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.307363 (E_RNA) where: Base-Base interactions energy: -482.446 where: short stacking energy: -184.283 Base-Backbone interact. energy: -0.041 local terms energy: -166.819710 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -644.053018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.053018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.069126 (E_RNA) where: Base-Base interactions energy: -483.080 where: short stacking energy: -181.753 Base-Backbone interact. energy: -0.863 local terms energy: -160.331691 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -638.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.524906 (E_RNA) where: Base-Base interactions energy: -480.608 where: short stacking energy: -182.911 Base-Backbone interact. energy: -0.042 local terms energy: -157.874499 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -50.656 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -621.705220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.705220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.525517 (E_RNA) where: Base-Base interactions energy: -460.522 where: short stacking energy: -180.966 Base-Backbone interact. energy: -0.001 local terms energy: -162.002857 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -47.630 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -622.085715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.085715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.276432 (E_RNA) where: Base-Base interactions energy: -464.258 where: short stacking energy: -180.149 Base-Backbone interact. energy: -0.372 local terms energy: -157.646621 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -52.338 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -609.750283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.750283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019737 (E_RNA) where: Base-Base interactions energy: -459.568 where: short stacking energy: -175.974 Base-Backbone interact. energy: -0.290 local terms energy: -150.162309 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -46.572 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -613.299966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.299966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.510289 (E_RNA) where: Base-Base interactions energy: -468.639 where: short stacking energy: -177.620 Base-Backbone interact. energy: -0.213 local terms energy: -144.658925 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.007 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -608.959893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.959893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.522730 (E_RNA) where: Base-Base interactions energy: -465.194 where: short stacking energy: -178.115 Base-Backbone interact. energy: -0.239 local terms energy: -144.089984 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -522.880750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.943267 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.331 local terms energy: -131.569136 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -38.147 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: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -573.042432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.241799 (E_RNA) where: Base-Base interactions energy: -454.415 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.166 local terms energy: -119.096125 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -663.187072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.187072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.257187 (E_RNA) where: Base-Base interactions energy: -490.699 where: short stacking energy: -183.717 Base-Backbone interact. energy: -0.000 local terms energy: -172.557393 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -48.345 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -644.029904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.029904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.110261 (E_RNA) where: Base-Base interactions energy: -490.102 where: short stacking energy: -185.579 Base-Backbone interact. energy: -0.001 local terms energy: -154.310022 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -626.309220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.309220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.451559 (E_RNA) where: Base-Base interactions energy: -474.219 where: short stacking energy: -187.906 Base-Backbone interact. energy: -0.043 local terms energy: -152.189121 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.370 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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -630.205126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.205126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.280609 (E_RNA) where: Base-Base interactions energy: -473.319 where: short stacking energy: -180.014 Base-Backbone interact. energy: -0.124 local terms energy: -156.837904 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.708 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -622.083868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.083868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.314968 (E_RNA) where: Base-Base interactions energy: -466.635 where: short stacking energy: -178.523 Base-Backbone interact. energy: -0.018 local terms energy: -155.662215 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.156 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -618.205984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.205984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.811695 (E_RNA) where: Base-Base interactions energy: -472.695 where: short stacking energy: -184.577 Base-Backbone interact. energy: -0.371 local terms energy: -145.745949 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -616.777506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.777506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987132 (E_RNA) where: Base-Base interactions energy: -467.761 where: short stacking energy: -172.725 Base-Backbone interact. energy: 0.097 local terms energy: -149.322887 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.306 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -595.678674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.678674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176407 (E_RNA) where: Base-Base interactions energy: -457.325 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.002 local terms energy: -138.849133 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -46.916 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: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -531.201439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.201439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143789 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -142.742 Base-Backbone interact. energy: 1.818 local terms energy: -136.384278 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -590.789148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.789148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004299 (E_RNA) where: Base-Base interactions energy: -448.298 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.006 local terms energy: -142.700395 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -45.842 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -659.260196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.260196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.443578 (E_RNA) where: Base-Base interactions energy: -491.950 where: short stacking energy: -191.159 Base-Backbone interact. energy: -0.590 local terms energy: -166.903117 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -655.589847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.589847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.813705 (E_RNA) where: Base-Base interactions energy: -492.006 where: short stacking energy: -190.589 Base-Backbone interact. energy: -0.156 local terms energy: -163.789407 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -630.598972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.598972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.780202 (E_RNA) where: Base-Base interactions energy: -474.501 where: short stacking energy: -178.831 Base-Backbone interact. energy: -0.082 local terms energy: -156.196762 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -629.452716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.452716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.708069 (E_RNA) where: Base-Base interactions energy: -472.693 where: short stacking energy: -181.129 Base-Backbone interact. energy: -0.239 local terms energy: -156.776263 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -48.980 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -627.955910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.955910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.342407 (E_RNA) where: Base-Base interactions energy: -470.685 where: short stacking energy: -178.543 Base-Backbone interact. energy: -0.615 local terms energy: -157.042892 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.272 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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -619.825692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.825692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.235009 (E_RNA) where: Base-Base interactions energy: -470.860 where: short stacking energy: -182.360 Base-Backbone interact. energy: -0.216 local terms energy: -149.158507 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.571 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -611.540639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.540639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.024587 (E_RNA) where: Base-Base interactions energy: -458.606 where: short stacking energy: -177.456 Base-Backbone interact. energy: -0.001 local terms energy: -153.417949 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.548 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -601.117036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.968623 (E_RNA) where: Base-Base interactions energy: -452.176 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.289 local terms energy: -149.503309 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -592.688413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254429 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.116 local terms energy: -148.698182 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -523.500738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.500738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.234850 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -154.820 Base-Backbone interact. energy: 0.321 local terms energy: -129.500288 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -645.392422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.392422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.549849 (E_RNA) where: Base-Base interactions energy: -486.920 where: short stacking energy: -187.285 Base-Backbone interact. energy: -0.576 local terms energy: -158.053902 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.182 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -631.529904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.529904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.846241 (E_RNA) where: Base-Base interactions energy: -471.775 where: short stacking energy: -180.084 Base-Backbone interact. energy: -0.000 local terms energy: -160.070574 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.422 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -644.163041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.163041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.406062 (E_RNA) where: Base-Base interactions energy: -477.789 where: short stacking energy: -183.793 Base-Backbone interact. energy: -0.884 local terms energy: -165.733334 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -633.366576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.366576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.567362 (E_RNA) where: Base-Base interactions energy: -473.247 where: short stacking energy: -181.259 Base-Backbone interact. energy: -0.282 local terms energy: -160.038793 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.349 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: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -624.160275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.160275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.404385 (E_RNA) where: Base-Base interactions energy: -465.688 where: short stacking energy: -179.656 Base-Backbone interact. energy: -0.006 local terms energy: -158.711175 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -616.994094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.994094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.338248 (E_RNA) where: Base-Base interactions energy: -460.756 where: short stacking energy: -180.262 Base-Backbone interact. energy: -0.364 local terms energy: -156.218470 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -50.188 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -614.761849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.761849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.026434 (E_RNA) where: Base-Base interactions energy: -468.708 where: short stacking energy: -179.243 Base-Backbone interact. energy: -0.446 local terms energy: -145.873243 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.980 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -583.411700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857408 (E_RNA) where: Base-Base interactions energy: -454.645 where: short stacking energy: -176.892 Base-Backbone interact. energy: -0.029 local terms energy: -129.850714 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -588.264867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452590 (E_RNA) where: Base-Base interactions energy: -453.004 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.003 local terms energy: -136.176033 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -502.478703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.478703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714635 (E_RNA) where: Base-Base interactions energy: -367.035 where: short stacking energy: -139.180 Base-Backbone interact. energy: -0.626 local terms energy: -139.053220 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -644.742202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.742202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.883126 (E_RNA) where: Base-Base interactions energy: -481.169 where: short stacking energy: -185.309 Base-Backbone interact. energy: -0.397 local terms energy: -163.316806 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -641.480631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.480631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.632612 (E_RNA) where: Base-Base interactions energy: -485.454 where: short stacking energy: -184.668 Base-Backbone interact. energy: -0.002 local terms energy: -156.177015 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.771 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -634.940795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.940795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.127649 (E_RNA) where: Base-Base interactions energy: -478.042 where: short stacking energy: -183.707 Base-Backbone interact. energy: -0.002 local terms energy: -157.084169 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.692 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -625.772393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.772393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.062052 (E_RNA) where: Base-Base interactions energy: -476.634 where: short stacking energy: -179.063 Base-Backbone interact. energy: -0.001 local terms energy: -149.427447 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -622.028849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.028849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.099881 (E_RNA) where: Base-Base interactions energy: -468.953 where: short stacking energy: -175.628 Base-Backbone interact. energy: -0.051 local terms energy: -153.095534 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.591 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -616.617181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.617181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.111694 (E_RNA) where: Base-Base interactions energy: -462.035 where: short stacking energy: -175.205 Base-Backbone interact. energy: -0.001 local terms energy: -155.075729 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -605.876219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.108070 (E_RNA) where: Base-Base interactions energy: -460.044 where: short stacking energy: -177.907 Base-Backbone interact. energy: -0.005 local terms energy: -146.059156 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.617 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -606.323372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418656 (E_RNA) where: Base-Base interactions energy: -465.653 where: short stacking energy: -175.773 Base-Backbone interact. energy: -0.007 local terms energy: -140.759142 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -593.869435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.869435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652604 (E_RNA) where: Base-Base interactions energy: -449.086 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.049 local terms energy: -146.541448 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -501.853463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.853463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.118898 (E_RNA) where: Base-Base interactions energy: -388.642 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.327 local terms energy: -119.149352 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 6.265 (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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -652.214688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.214688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.313488 (E_RNA) where: Base-Base interactions energy: -484.425 where: short stacking energy: -184.098 Base-Backbone interact. energy: -0.001 local terms energy: -167.887344 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -51.888 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -646.596055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.596055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.605373 (E_RNA) where: Base-Base interactions energy: -486.408 where: short stacking energy: -186.736 Base-Backbone interact. energy: -0.001 local terms energy: -160.196533 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.994 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -640.594877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.594877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.706252 (E_RNA) where: Base-Base interactions energy: -480.987 where: short stacking energy: -183.290 Base-Backbone interact. energy: -0.158 local terms energy: -159.561581 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -630.496087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.496087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.665475 (E_RNA) where: Base-Base interactions energy: -468.770 where: short stacking energy: -178.594 Base-Backbone interact. energy: -0.004 local terms energy: -161.890813 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -630.201490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.201490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.953514 (E_RNA) where: Base-Base interactions energy: -468.126 where: short stacking energy: -177.562 Base-Backbone interact. energy: -0.001 local terms energy: -162.827214 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -609.912634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.912634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.056217 (E_RNA) where: Base-Base interactions energy: -458.974 where: short stacking energy: -175.106 Base-Backbone interact. energy: -0.001 local terms energy: -151.081471 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.445 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: -611.321554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.321554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.441535 (E_RNA) where: Base-Base interactions energy: -461.870 where: short stacking energy: -176.162 Base-Backbone interact. energy: -0.004 local terms energy: -149.568166 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -51.448 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -591.031393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.658597 (E_RNA) where: Base-Base interactions energy: -453.649 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.133 local terms energy: -140.946468 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -607.230675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.230675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.592758 (E_RNA) where: Base-Base interactions energy: -463.393 where: short stacking energy: -177.911 Base-Backbone interact. energy: -0.576 local terms energy: -143.623084 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -46.962 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -484.697042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.697042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.472371 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -131.244 Base-Backbone interact. energy: -0.117 local terms energy: -115.101273 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -649.782946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.782946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.984004 (E_RNA) where: Base-Base interactions energy: -483.731 where: short stacking energy: -181.422 Base-Backbone interact. energy: -0.046 local terms energy: -166.207669 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.644 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -645.194388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.194388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.519503 (E_RNA) where: Base-Base interactions energy: -485.422 where: short stacking energy: -186.668 Base-Backbone interact. energy: -0.361 local terms energy: -159.736696 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.811 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: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -639.233843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.532156 (E_RNA) where: Base-Base interactions energy: -480.089 where: short stacking energy: -182.644 Base-Backbone interact. energy: -0.123 local terms energy: -159.648885 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.298 (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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -627.574263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.574263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.013509 (E_RNA) where: Base-Base interactions energy: -476.246 where: short stacking energy: -186.009 Base-Backbone interact. energy: -0.004 local terms energy: -151.763859 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -626.309260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.309260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.489880 (E_RNA) where: Base-Base interactions energy: -467.554 where: short stacking energy: -181.815 Base-Backbone interact. energy: -0.040 local terms energy: -159.907056 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -609.537792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.537792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.805614 (E_RNA) where: Base-Base interactions energy: -459.132 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.001 local terms energy: -150.673148 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -600.010781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.396467 (E_RNA) where: Base-Base interactions energy: -456.827 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.645 local terms energy: -146.175700 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -607.603128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.603128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.117665 (E_RNA) where: Base-Base interactions energy: -449.255 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.003 local terms energy: -158.859321 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.015 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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -597.505839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.034923 (E_RNA) where: Base-Base interactions energy: -451.259 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.866 local terms energy: -145.909771 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -510.854495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.854495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058012 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.385 local terms energy: -135.444702 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 14.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -649.012692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.012692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.066538 (E_RNA) where: Base-Base interactions energy: -477.972 where: short stacking energy: -175.535 Base-Backbone interact. energy: -0.001 local terms energy: -171.093661 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -49.311 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: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -646.462716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.462716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.744778 (E_RNA) where: Base-Base interactions energy: -485.199 where: short stacking energy: -188.083 Base-Backbone interact. energy: -0.289 local terms energy: -161.257066 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -48.578 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -639.584217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.584217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.961442 (E_RNA) where: Base-Base interactions energy: -475.859 where: short stacking energy: -180.394 Base-Backbone interact. energy: -0.290 local terms energy: -163.811895 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -638.467527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.467527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.698285 (E_RNA) where: Base-Base interactions energy: -479.804 where: short stacking energy: -183.118 Base-Backbone interact. energy: 0.227 local terms energy: -159.122006 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.678 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -628.819045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.819045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.998952 (E_RNA) where: Base-Base interactions energy: -476.718 where: short stacking energy: -182.974 Base-Backbone interact. energy: -0.005 local terms energy: -152.276227 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -623.316737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.316737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.669000 (E_RNA) where: Base-Base interactions energy: -469.297 where: short stacking energy: -181.565 Base-Backbone interact. energy: -0.217 local terms energy: -154.155421 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -613.202210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.202210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.491000 (E_RNA) where: Base-Base interactions energy: -473.003 where: short stacking energy: -179.471 Base-Backbone interact. energy: -0.006 local terms energy: -140.549965 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -604.546122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.546122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288056 (E_RNA) where: Base-Base interactions energy: -461.404 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.002 local terms energy: -143.881236 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -600.310135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.310135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.904952 (E_RNA) where: Base-Base interactions energy: -448.840 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.122 local terms energy: -151.942948 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -496.707575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.707575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.992697 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -142.257 Base-Backbone interact. energy: 6.138 local terms energy: -129.241380 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 8.285 (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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -649.447537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.447537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.702673 (E_RNA) where: Base-Base interactions energy: -480.616 where: short stacking energy: -180.364 Base-Backbone interact. energy: -0.001 local terms energy: -169.086032 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -644.502966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.502966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.582965 (E_RNA) where: Base-Base interactions energy: -484.870 where: short stacking energy: -184.300 Base-Backbone interact. energy: -0.218 local terms energy: -159.495438 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -647.829637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.829637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.196751 (E_RNA) where: Base-Base interactions energy: -487.035 where: short stacking energy: -188.741 Base-Backbone interact. energy: -0.000 local terms energy: -161.161790 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.072 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -637.616532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.616532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.874907 (E_RNA) where: Base-Base interactions energy: -479.768 where: short stacking energy: -181.859 Base-Backbone interact. energy: -0.000 local terms energy: -158.106338 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -624.524492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.524492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.754423 (E_RNA) where: Base-Base interactions energy: -467.392 where: short stacking energy: -178.236 Base-Backbone interact. energy: -0.000 local terms energy: -157.361989 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -47.718 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: 236 Temperature: 1.150000 Total energy: -613.448551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.448551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571710 (E_RNA) where: Base-Base interactions energy: -463.799 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.281 local terms energy: -149.491901 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -601.464038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.464038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552206 (E_RNA) where: Base-Base interactions energy: -460.129 where: short stacking energy: -176.342 Base-Backbone interact. energy: 0.474 local terms energy: -142.960200 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.088 (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: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -609.555496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.555496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.894945 (E_RNA) where: Base-Base interactions energy: -460.050 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.001 local terms energy: -149.844555 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -602.270999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.270999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516344 (E_RNA) where: Base-Base interactions energy: -462.300 where: short stacking energy: -177.023 Base-Backbone interact. energy: -0.240 local terms energy: -139.975873 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -511.371656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.371656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.577961 (E_RNA) where: Base-Base interactions energy: -388.314 where: short stacking energy: -139.276 Base-Backbone interact. energy: 3.244 local terms energy: -128.508278 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -648.716263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.716263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.858504 (E_RNA) where: Base-Base interactions energy: -481.658 where: short stacking energy: -182.739 Base-Backbone interact. energy: -0.122 local terms energy: -167.078366 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.203 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -645.836835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.836835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.978890 (E_RNA) where: Base-Base interactions energy: -484.077 where: short stacking energy: -183.041 Base-Backbone interact. energy: -0.002 local terms energy: -161.899985 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -642.844628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.844628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.947853 (E_RNA) where: Base-Base interactions energy: -483.050 where: short stacking energy: -181.993 Base-Backbone interact. energy: -0.460 local terms energy: -159.438493 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -635.159809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.159809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.412216 (E_RNA) where: Base-Base interactions energy: -478.929 where: short stacking energy: -183.257 Base-Backbone interact. energy: -0.157 local terms energy: -156.326218 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.915 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -623.917933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.917933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.027468 (E_RNA) where: Base-Base interactions energy: -478.323 where: short stacking energy: -180.379 Base-Backbone interact. energy: -0.001 local terms energy: -145.704345 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.468 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -611.259629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.259629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.373162 (E_RNA) where: Base-Base interactions energy: -467.483 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.004 local terms energy: -148.625892 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -607.196244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.545284 (E_RNA) where: Base-Base interactions energy: -458.891 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.575 local terms energy: -148.078812 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -47.623 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -598.044587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255779 (E_RNA) where: Base-Base interactions energy: -447.029 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.001 local terms energy: -151.226086 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -46.756 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -596.898871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.898871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.387115 (E_RNA) where: Base-Base interactions energy: -456.892 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.009 local terms energy: -140.485914 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -48.592 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -516.226498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.226498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.517177 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -142.984 Base-Backbone interact. energy: 0.331 local terms energy: -128.483804 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -652.298337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.298337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.694433 (E_RNA) where: Base-Base interactions energy: -488.271 where: short stacking energy: -188.238 Base-Backbone interact. energy: -0.001 local terms energy: -164.422406 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -643.765553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.765553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.039961 (E_RNA) where: Base-Base interactions energy: -486.048 where: short stacking energy: -185.388 Base-Backbone interact. energy: -0.045 local terms energy: -157.946619 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.574 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -640.305296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.305296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.438598 (E_RNA) where: Base-Base interactions energy: -487.544 where: short stacking energy: -186.818 Base-Backbone interact. energy: -0.004 local terms energy: -152.889896 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -631.077534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.077534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.162946 (E_RNA) where: Base-Base interactions energy: -476.867 where: short stacking energy: -180.716 Base-Backbone interact. energy: -0.211 local terms energy: -154.084664 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -50.508 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -625.659121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.659121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.974944 (E_RNA) where: Base-Base interactions energy: -473.210 where: short stacking energy: -176.351 Base-Backbone interact. energy: -0.033 local terms energy: -152.731895 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -618.912942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.912942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.120453 (E_RNA) where: Base-Base interactions energy: -461.435 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.004 local terms energy: -157.681228 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -618.380103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.380103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.507188 (E_RNA) where: Base-Base interactions energy: -465.871 where: short stacking energy: -176.885 Base-Backbone interact. energy: -0.000 local terms energy: -152.635591 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -45.465 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -599.642479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.642479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038375 (E_RNA) where: Base-Base interactions energy: -454.562 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.282 local terms energy: -145.301247 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.396 (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: 238 Temperature: 1.300000 Total energy: -605.840233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.250127 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.001 local terms energy: -157.697702 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.245 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: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -497.297260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.297260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009758 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -146.372 Base-Backbone interact. energy: 0.086 local terms energy: -115.033453 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -654.075400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.075400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.097001 (E_RNA) where: Base-Base interactions energy: -490.240 where: short stacking energy: -181.716 Base-Backbone interact. energy: -0.238 local terms energy: -163.618786 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -641.972356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.972356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.062340 (E_RNA) where: Base-Base interactions energy: -483.840 where: short stacking energy: -183.108 Base-Backbone interact. energy: -0.003 local terms energy: -158.855138 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -633.399719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.399719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.465879 (E_RNA) where: Base-Base interactions energy: -476.889 where: short stacking energy: -179.893 Base-Backbone interact. energy: -0.011 local terms energy: -156.565212 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -47.354 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: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -631.669337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.669337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.787554 (E_RNA) where: Base-Base interactions energy: -474.204 where: short stacking energy: -182.242 Base-Backbone interact. energy: 0.575 local terms energy: -158.158613 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.160 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -631.909584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.909584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.249721 (E_RNA) where: Base-Base interactions energy: -480.973 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.123 local terms energy: -153.036251 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -613.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.895028 (E_RNA) where: Base-Base interactions energy: -460.437 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.000 local terms energy: -153.686281 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -621.318174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.318174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.728592 (E_RNA) where: Base-Base interactions energy: -470.709 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.003 local terms energy: -151.016979 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -597.616880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988995 (E_RNA) where: Base-Base interactions energy: -464.921 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.200 local terms energy: -132.867969 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.778 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -606.451518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485825 (E_RNA) where: Base-Base interactions energy: -464.134 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.043 local terms energy: -142.308655 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.725 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -508.078863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.078863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.842913 (E_RNA) where: Base-Base interactions energy: -392.697 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.114 local terms energy: -119.032299 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -660.306371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.306371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.367417 (E_RNA) where: Base-Base interactions energy: -495.893 where: short stacking energy: -190.964 Base-Backbone interact. energy: -0.445 local terms energy: -164.889726 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -651.997673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.997673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.053134 (E_RNA) where: Base-Base interactions energy: -485.718 where: short stacking energy: -187.060 Base-Backbone interact. energy: -0.000 local terms energy: -166.334483 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -633.076288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.076288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.667346 (E_RNA) where: Base-Base interactions energy: -476.224 where: short stacking energy: -180.540 Base-Backbone interact. energy: -0.626 local terms energy: -156.817125 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -47.695 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -640.616644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.616644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.849135 (E_RNA) where: Base-Base interactions energy: -480.883 where: short stacking energy: -181.889 Base-Backbone interact. energy: -0.001 local terms energy: -159.965283 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -622.530949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.530949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.879194 (E_RNA) where: Base-Base interactions energy: -474.203 where: short stacking energy: -179.625 Base-Backbone interact. energy: -0.001 local terms energy: -149.198529 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -616.515721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.515721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.604569 (E_RNA) where: Base-Base interactions energy: -463.666 where: short stacking energy: -176.928 Base-Backbone interact. energy: -0.157 local terms energy: -157.262618 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -614.488045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.488045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.956221 (E_RNA) where: Base-Base interactions energy: -458.394 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.001 local terms energy: -157.670418 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -599.245546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.071770 (E_RNA) where: Base-Base interactions energy: -457.537 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.044 local terms energy: -142.490922 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -591.852094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928701 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.000 local terms energy: -146.039081 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -48.771 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -498.552306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.552306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.902948 (E_RNA) where: Base-Base interactions energy: -392.549 where: short stacking energy: -141.185 Base-Backbone interact. energy: 1.340 local terms energy: -110.694659 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -655.768658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.768658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.218860 (E_RNA) where: Base-Base interactions energy: -489.176 where: short stacking energy: -183.044 Base-Backbone interact. energy: -0.001 local terms energy: -167.409054 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -639.717430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.717430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.796734 (E_RNA) where: Base-Base interactions energy: -479.438 where: short stacking energy: -184.048 Base-Backbone interact. energy: -0.590 local terms energy: -159.769014 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.601 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -638.605625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.605625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.042098 (E_RNA) where: Base-Base interactions energy: -469.563 where: short stacking energy: -182.130 Base-Backbone interact. energy: -0.000 local terms energy: -169.478368 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -637.876535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.876535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.220102 (E_RNA) where: Base-Base interactions energy: -468.586 where: short stacking energy: -177.099 Base-Backbone interact. energy: -0.197 local terms energy: -169.436854 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -624.619677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.619677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.143316 (E_RNA) where: Base-Base interactions energy: -467.437 where: short stacking energy: -180.344 Base-Backbone interact. energy: -0.002 local terms energy: -157.705204 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -623.935954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.935954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.026629 (E_RNA) where: Base-Base interactions energy: -464.608 where: short stacking energy: -177.596 Base-Backbone interact. energy: -1.003 local terms energy: -158.416379 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.602 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -610.023165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.023165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.316911 (E_RNA) where: Base-Base interactions energy: -464.262 where: short stacking energy: -179.172 Base-Backbone interact. energy: -0.001 local terms energy: -149.410118 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -597.637178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926050 (E_RNA) where: Base-Base interactions energy: -455.185 where: short stacking energy: -175.715 Base-Backbone interact. energy: -0.632 local terms energy: -142.109479 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -589.615328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.872257 (E_RNA) where: Base-Base interactions energy: -453.213 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.298 local terms energy: -136.360967 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -50.104 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -472.375947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.375947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.008126 (E_RNA) where: Base-Base interactions energy: -361.770 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.081 local terms energy: -113.156778 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 2.632 (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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -656.227148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.227148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.383335 (E_RNA) where: Base-Base interactions energy: -491.339 where: short stacking energy: -187.848 Base-Backbone interact. energy: -0.174 local terms energy: -165.223006 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.156 (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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -621.802519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.802519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.165402 (E_RNA) where: Base-Base interactions energy: -466.885 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.009 local terms energy: -155.271432 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -637.083102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.083102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.195802 (E_RNA) where: Base-Base interactions energy: -471.808 where: short stacking energy: -179.551 Base-Backbone interact. energy: -0.002 local terms energy: -165.386416 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -52.295 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: 242 Temperature: 1.050000 Total energy: -624.569169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.569169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.783467 (E_RNA) where: Base-Base interactions energy: -470.844 where: short stacking energy: -179.274 Base-Backbone interact. energy: -0.006 local terms energy: -153.933486 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.820 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: 242 Temperature: 1.100000 Total energy: -631.828007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.828007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.005993 (E_RNA) where: Base-Base interactions energy: -479.026 where: short stacking energy: -181.754 Base-Backbone interact. energy: -0.363 local terms energy: -152.616486 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -618.679091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.679091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.858934 (E_RNA) where: Base-Base interactions energy: -467.351 where: short stacking energy: -178.726 Base-Backbone interact. energy: -0.000 local terms energy: -151.508047 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -611.214660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.214660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.604586 (E_RNA) where: Base-Base interactions energy: -460.664 where: short stacking energy: -182.015 Base-Backbone interact. energy: -0.574 local terms energy: -150.366369 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.616 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -606.859995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.859995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062589 (E_RNA) where: Base-Base interactions energy: -451.905 where: short stacking energy: -174.248 Base-Backbone interact. energy: -0.046 local terms energy: -159.533980 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -484.592668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.592668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.105339 (E_RNA) where: Base-Base interactions energy: -369.527 where: short stacking energy: -135.663 Base-Backbone interact. energy: 1.037 local terms energy: -118.614963 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 2.513 (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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -586.402809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901638 (E_RNA) where: Base-Base interactions energy: -452.042 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.040 local terms energy: -134.820179 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.969 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -653.281365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.281365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.380752 (E_RNA) where: Base-Base interactions energy: -489.897 where: short stacking energy: -186.850 Base-Backbone interact. energy: -0.001 local terms energy: -164.295171 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -644.144256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.144256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.291134 (E_RNA) where: Base-Base interactions energy: -483.508 where: short stacking energy: -186.022 Base-Backbone interact. energy: -0.000 local terms energy: -160.782469 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -51.602 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: 243 Temperature: 1.000000 Total energy: -630.207557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.207557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.456290 (E_RNA) where: Base-Base interactions energy: -479.716 where: short stacking energy: -179.538 Base-Backbone interact. energy: -0.001 local terms energy: -150.739112 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -628.512875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.512875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.006689 (E_RNA) where: Base-Base interactions energy: -469.430 where: short stacking energy: -178.591 Base-Backbone interact. energy: -0.041 local terms energy: -159.535410 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -622.057336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.057336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.710748 (E_RNA) where: Base-Base interactions energy: -468.730 where: short stacking energy: -182.514 Base-Backbone interact. energy: -0.201 local terms energy: -153.780450 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.701 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: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -627.330414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.330414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.592857 (E_RNA) where: Base-Base interactions energy: -474.804 where: short stacking energy: -176.306 Base-Backbone interact. energy: -0.000 local terms energy: -152.788230 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -614.467759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.467759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.008289 (E_RNA) where: Base-Base interactions energy: -471.179 where: short stacking energy: -177.442 Base-Backbone interact. energy: -1.066 local terms energy: -142.763893 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -617.949698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.949698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.336705 (E_RNA) where: Base-Base interactions energy: -469.229 where: short stacking energy: -179.517 Base-Backbone interact. energy: -0.043 local terms energy: -149.710509 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -475.020860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.020860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.020773 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -139.616 Base-Backbone interact. energy: 0.498 local terms energy: -115.352597 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 8.000 (S_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: 243 Temperature: 1.350000 Total energy: -584.664397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038249 (E_RNA) where: Base-Base interactions energy: -457.184 where: short stacking energy: -176.997 Base-Backbone interact. energy: -0.001 local terms energy: -127.853640 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -656.617607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.617607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.829357 (E_RNA) where: Base-Base interactions energy: -487.558 where: short stacking energy: -189.387 Base-Backbone interact. energy: -0.291 local terms energy: -168.980360 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -641.253517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.253517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.444583 (E_RNA) where: Base-Base interactions energy: -478.705 where: short stacking energy: -181.860 Base-Backbone interact. energy: -0.001 local terms energy: -162.738662 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -50.436 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -623.518054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.518054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.848715 (E_RNA) where: Base-Base interactions energy: -475.257 where: short stacking energy: -179.081 Base-Backbone interact. energy: -0.001 local terms energy: -148.590866 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -47.883 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: 244 Temperature: 1.050000 Total energy: -627.601184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.601184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.978579 (E_RNA) where: Base-Base interactions energy: -473.237 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.224 local terms energy: -154.517369 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -44.826 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -632.425327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.425327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.639957 (E_RNA) where: Base-Base interactions energy: -476.410 where: short stacking energy: -182.416 Base-Backbone interact. energy: -0.000 local terms energy: -156.229721 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -617.343158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.343158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.524467 (E_RNA) where: Base-Base interactions energy: -467.118 where: short stacking energy: -177.414 Base-Backbone interact. energy: -0.610 local terms energy: -149.796867 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -610.727293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.727293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.186253 (E_RNA) where: Base-Base interactions energy: -463.230 where: short stacking energy: -177.808 Base-Backbone interact. energy: -0.044 local terms energy: -148.835744 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -603.353253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.811813 (E_RNA) where: Base-Base interactions energy: -457.547 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.001 local terms energy: -146.263755 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.610 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -588.283493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.283493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.758391 (E_RNA) where: Base-Base interactions energy: -448.845 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.046 local terms energy: -139.866743 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -473.779496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.779496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.361990 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.228 local terms energy: -96.686497 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 3.582 (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: 245 Temperature: 0.900000 Total energy: -643.790558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.790558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.926986 (E_RNA) where: Base-Base interactions energy: -481.889 where: short stacking energy: -182.744 Base-Backbone interact. energy: -0.000 local terms energy: -162.037896 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -655.984690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.984690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.995259 (E_RNA) where: Base-Base interactions energy: -483.482 where: short stacking energy: -185.494 Base-Backbone interact. energy: -0.696 local terms energy: -171.816965 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.767 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: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -624.913387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.913387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.147833 (E_RNA) where: Base-Base interactions energy: -479.217 where: short stacking energy: -186.964 Base-Backbone interact. energy: -0.001 local terms energy: -145.929469 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -46.000 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -634.928337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.928337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.418794 (E_RNA) where: Base-Base interactions energy: -479.394 where: short stacking energy: -184.696 Base-Backbone interact. energy: -0.156 local terms energy: -155.868440 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -620.650861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.650861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.502117 (E_RNA) where: Base-Base interactions energy: -470.551 where: short stacking energy: -184.597 Base-Backbone interact. energy: -0.209 local terms energy: -150.741778 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -615.405525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.405525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597126 (E_RNA) where: Base-Base interactions energy: -459.211 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.042 local terms energy: -156.344661 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -589.890939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.670608 (E_RNA) where: Base-Base interactions energy: -449.522 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.221 local terms energy: -140.954641 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.780 (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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -605.606461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.606461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894332 (E_RNA) where: Base-Base interactions energy: -468.254 where: short stacking energy: -181.800 Base-Backbone interact. energy: -0.042 local terms energy: -137.598221 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.846 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -592.195380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.195380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566617 (E_RNA) where: Base-Base interactions energy: -453.496 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.241 local terms energy: -138.829830 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -47.749 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -473.137215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.137215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.628661 (E_RNA) where: Base-Base interactions energy: -356.174 where: short stacking energy: -125.220 Base-Backbone interact. energy: 0.016 local terms energy: -119.470829 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -648.385994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.385994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.385994 (E_RNA) where: Base-Base interactions energy: -489.083 where: short stacking energy: -186.441 Base-Backbone interact. energy: -0.163 local terms energy: -159.139231 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.751 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: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -637.700613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.700613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.814476 (E_RNA) where: Base-Base interactions energy: -477.605 where: short stacking energy: -181.078 Base-Backbone interact. energy: -0.828 local terms energy: -159.382080 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -639.849305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.849305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.013573 (E_RNA) where: Base-Base interactions energy: -478.794 where: short stacking energy: -185.801 Base-Backbone interact. energy: -0.576 local terms energy: -160.643804 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.301 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -627.234346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.234346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.395614 (E_RNA) where: Base-Base interactions energy: -488.086 where: short stacking energy: -186.028 Base-Backbone interact. energy: -0.003 local terms energy: -139.307080 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -45.189 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -635.437335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.437335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.595236 (E_RNA) where: Base-Base interactions energy: -478.299 where: short stacking energy: -181.253 Base-Backbone interact. energy: -0.631 local terms energy: -156.664794 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.902 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: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -624.312578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.312578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.386692 (E_RNA) where: Base-Base interactions energy: -466.518 where: short stacking energy: -177.232 Base-Backbone interact. energy: -0.000 local terms energy: -157.868499 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.558 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -607.459917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.459917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860751 (E_RNA) where: Base-Base interactions energy: -459.819 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.280 local terms energy: -147.762118 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -46.582 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -592.606471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029539 (E_RNA) where: Base-Base interactions energy: -448.346 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.000 local terms energy: -145.211646 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -606.188105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.257997 (E_RNA) where: Base-Base interactions energy: -469.939 where: short stacking energy: -177.104 Base-Backbone interact. energy: -0.219 local terms energy: -136.180740 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -457.879374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.879374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.484246 (E_RNA) where: Base-Base interactions energy: -353.580 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.088 local terms energy: -109.816011 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -650.293005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.293005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.621681 (E_RNA) where: Base-Base interactions energy: -493.561 where: short stacking energy: -191.542 Base-Backbone interact. energy: -0.001 local terms energy: -157.059072 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.637 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -650.452379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.452379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.634951 (E_RNA) where: Base-Base interactions energy: -491.888 where: short stacking energy: -187.862 Base-Backbone interact. energy: -0.001 local terms energy: -158.746596 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -648.136043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.136043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.233114 (E_RNA) where: Base-Base interactions energy: -475.896 where: short stacking energy: -183.175 Base-Backbone interact. energy: -0.000 local terms energy: -172.337370 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -51.594 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -634.296484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.296484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.490160 (E_RNA) where: Base-Base interactions energy: -469.791 where: short stacking energy: -178.954 Base-Backbone interact. energy: -0.087 local terms energy: -164.612072 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.168 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -621.286470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.286470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.554874 (E_RNA) where: Base-Base interactions energy: -468.623 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.452 local terms energy: -152.480092 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.833 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: 247 Temperature: 1.150000 Total energy: -619.990864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.990864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.327566 (E_RNA) where: Base-Base interactions energy: -467.983 where: short stacking energy: -181.665 Base-Backbone interact. energy: -0.281 local terms energy: -152.515649 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -611.247573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.247573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.399101 (E_RNA) where: Base-Base interactions energy: -456.724 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.007 local terms energy: -154.668162 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -593.758787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.758787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.896496 (E_RNA) where: Base-Base interactions energy: -459.041 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.001 local terms energy: -134.855185 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -46.554 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -583.800437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.076439 (E_RNA) where: Base-Base interactions energy: -453.535 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.324 local terms energy: -130.588363 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -498.573368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.573368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.294288 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -136.049 Base-Backbone interact. energy: 1.229 local terms energy: -113.861823 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -653.149201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.149201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.531443 (E_RNA) where: Base-Base interactions energy: -483.127 where: short stacking energy: -187.810 Base-Backbone interact. energy: -0.005 local terms energy: -170.398727 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -648.081687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.081687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.218538 (E_RNA) where: Base-Base interactions energy: -485.911 where: short stacking energy: -186.932 Base-Backbone interact. energy: -0.001 local terms energy: -162.306614 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.163 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: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -636.781573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.781573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.340274 (E_RNA) where: Base-Base interactions energy: -477.723 where: short stacking energy: -186.470 Base-Backbone interact. energy: -0.000 local terms energy: -159.617057 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -629.087783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.087783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.454127 (E_RNA) where: Base-Base interactions energy: -468.670 where: short stacking energy: -179.514 Base-Backbone interact. energy: -0.007 local terms energy: -160.776888 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -637.280217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.280217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.398252 (E_RNA) where: Base-Base interactions energy: -476.137 where: short stacking energy: -184.738 Base-Backbone interact. energy: -0.157 local terms energy: -161.104861 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.057 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: 248 Temperature: 1.150000 Total energy: -614.590869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.590869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.934634 (E_RNA) where: Base-Base interactions energy: -465.681 where: short stacking energy: -178.479 Base-Backbone interact. energy: -0.001 local terms energy: -149.253087 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.577 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -619.463062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.463062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.265237 (E_RNA) where: Base-Base interactions energy: -463.059 where: short stacking energy: -175.415 Base-Backbone interact. energy: -0.000 local terms energy: -157.377015 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -594.900619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373414 (E_RNA) where: Base-Base interactions energy: -454.544 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.292 local terms energy: -140.537950 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -46.856 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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -582.910749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315309 (E_RNA) where: Base-Base interactions energy: -446.114 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.001 local terms energy: -141.903561 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -490.945014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.945014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.853465 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -132.326 Base-Backbone interact. energy: 0.905 local terms energy: -120.865735 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -651.249369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.249369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.353079 (E_RNA) where: Base-Base interactions energy: -491.135 where: short stacking energy: -188.304 Base-Backbone interact. energy: -0.003 local terms energy: -160.214576 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.754 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -647.456396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.456396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.810063 (E_RNA) where: Base-Base interactions energy: -464.704 where: short stacking energy: -177.162 Base-Backbone interact. energy: -0.854 local terms energy: -182.252057 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -646.166586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.166586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.291819 (E_RNA) where: Base-Base interactions energy: -483.335 where: short stacking energy: -186.606 Base-Backbone interact. energy: -0.786 local terms energy: -162.170796 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.964 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -638.569394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.569394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.784493 (E_RNA) where: Base-Base interactions energy: -483.352 where: short stacking energy: -182.241 Base-Backbone interact. energy: -0.456 local terms energy: -154.976524 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -632.750622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.750622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.893062 (E_RNA) where: Base-Base interactions energy: -478.818 where: short stacking energy: -180.708 Base-Backbone interact. energy: -0.002 local terms energy: -154.073537 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -613.984958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.984958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.091588 (E_RNA) where: Base-Base interactions energy: -464.356 where: short stacking energy: -175.853 Base-Backbone interact. energy: -0.303 local terms energy: -149.432760 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -50.793 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -597.714942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.714942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066097 (E_RNA) where: Base-Base interactions energy: -458.826 where: short stacking energy: -176.659 Base-Backbone interact. energy: -0.161 local terms energy: -139.079427 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.547 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -611.813220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.813220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.329223 (E_RNA) where: Base-Base interactions energy: -464.520 where: short stacking energy: -176.681 Base-Backbone interact. energy: -0.003 local terms energy: -147.806892 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.333 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -589.168916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.227139 (E_RNA) where: Base-Base interactions energy: -457.171 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.004 local terms energy: -133.391250 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -523.484360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.484360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.996325 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.387 local terms energy: -118.972644 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -655.887966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.887966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.976679 (E_RNA) where: Base-Base interactions energy: -489.726 where: short stacking energy: -186.575 Base-Backbone interact. energy: -0.124 local terms energy: -166.126203 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -51.251 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -635.630166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.630166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.729450 (E_RNA) where: Base-Base interactions energy: -480.856 where: short stacking energy: -182.018 Base-Backbone interact. energy: -0.072 local terms energy: -154.801498 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -634.684357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.684357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.749098 (E_RNA) where: Base-Base interactions energy: -468.819 where: short stacking energy: -178.433 Base-Backbone interact. energy: -0.000 local terms energy: -165.929671 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.134 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: 250 Temperature: 1.050000 Total energy: -625.904967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.904967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.323309 (E_RNA) where: Base-Base interactions energy: -479.743 where: short stacking energy: -185.366 Base-Backbone interact. energy: -1.210 local terms energy: -145.370237 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -620.636062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.636062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.887298 (E_RNA) where: Base-Base interactions energy: -465.342 where: short stacking energy: -185.452 Base-Backbone interact. energy: -0.002 local terms energy: -155.543494 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -613.484544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.484544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.848062 (E_RNA) where: Base-Base interactions energy: -461.678 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.786 local terms energy: -151.383676 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -620.205771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.205771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.552389 (E_RNA) where: Base-Base interactions energy: -468.516 where: short stacking energy: -178.327 Base-Backbone interact. energy: -0.000 local terms energy: -152.035742 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -50.599 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -597.108497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.108497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524925 (E_RNA) where: Base-Base interactions energy: -459.916 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.003 local terms energy: -137.606723 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.760 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -595.301239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741054 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.001 local terms energy: -142.362743 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.606 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -515.811659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.811659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.228478 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.516 local terms energy: -120.793446 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -657.049481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.049481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.258574 (E_RNA) where: Base-Base interactions energy: -481.311 where: short stacking energy: -186.199 Base-Backbone interact. energy: -0.000 local terms energy: -175.947662 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -51.740 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -648.387220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.387220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.857032 (E_RNA) where: Base-Base interactions energy: -485.164 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.692858 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -48.983 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: 251 Temperature: 1.000000 Total energy: -645.919057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.919057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.381159 (E_RNA) where: Base-Base interactions energy: -484.575 where: short stacking energy: -183.971 Base-Backbone interact. energy: -0.242 local terms energy: -162.973287 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -620.737990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.737990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.084900 (E_RNA) where: Base-Base interactions energy: -467.825 where: short stacking energy: -180.742 Base-Backbone interact. energy: -0.004 local terms energy: -153.255610 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -619.689964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.689964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.800102 (E_RNA) where: Base-Base interactions energy: -464.294 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.576 local terms energy: -154.930062 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -48.480 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -618.508571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.508571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.614017 (E_RNA) where: Base-Base interactions energy: -459.613 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.002 local terms energy: -158.999376 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -49.129 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -608.468284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.070155 (E_RNA) where: Base-Base interactions energy: -454.415 where: short stacking energy: -180.245 Base-Backbone interact. energy: -0.001 local terms energy: -154.653823 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.806 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -595.902008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279443 (E_RNA) where: Base-Base interactions energy: -459.469 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.003 local terms energy: -136.807273 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -47.710 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -574.286158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.286158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.618685 (E_RNA) where: Base-Base interactions energy: -435.374 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.001 local terms energy: -139.243950 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -523.724103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.724103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.713244 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -144.147 Base-Backbone interact. energy: -0.404 local terms energy: -132.035105 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -654.661917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.661917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.740338 (E_RNA) where: Base-Base interactions energy: -488.558 where: short stacking energy: -187.104 Base-Backbone interact. energy: -0.005 local terms energy: -166.177658 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.499 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -645.092254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.092254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.561472 (E_RNA) where: Base-Base interactions energy: -475.481 where: short stacking energy: -182.112 Base-Backbone interact. energy: -0.002 local terms energy: -170.078608 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -645.316293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.316293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.690629 (E_RNA) where: Base-Base interactions energy: -478.619 where: short stacking energy: -180.888 Base-Backbone interact. energy: -0.004 local terms energy: -167.150392 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -635.947244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.947244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.366358 (E_RNA) where: Base-Base interactions energy: -474.016 where: short stacking energy: -180.006 Base-Backbone interact. energy: -0.000 local terms energy: -162.349924 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -618.439530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.439530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.735693 (E_RNA) where: Base-Base interactions energy: -475.639 where: short stacking energy: -179.933 Base-Backbone interact. energy: -0.008 local terms energy: -143.088665 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -619.810271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.810271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.087377 (E_RNA) where: Base-Base interactions energy: -470.032 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.009 local terms energy: -150.046537 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -51.027 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: 252 Temperature: 1.200000 Total energy: -610.843220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.992989 (E_RNA) where: Base-Base interactions energy: -453.564 where: short stacking energy: -177.226 Base-Backbone interact. energy: -0.292 local terms energy: -158.137879 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -600.005655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570284 (E_RNA) where: Base-Base interactions energy: -459.568 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.002 local terms energy: -142.084688 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -590.634564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.319645 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.412 local terms energy: -150.860582 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -523.241732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.241732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.955624 (E_RNA) where: Base-Base interactions energy: -401.798 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.153 local terms energy: -127.004449 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -655.573256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.573256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.755397 (E_RNA) where: Base-Base interactions energy: -490.478 where: short stacking energy: -189.650 Base-Backbone interact. energy: -0.611 local terms energy: -164.666056 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -646.333556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.333556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.495488 (E_RNA) where: Base-Base interactions energy: -483.001 where: short stacking energy: -181.095 Base-Backbone interact. energy: -0.624 local terms energy: -163.023125 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -647.269257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.269257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.559370 (E_RNA) where: Base-Base interactions energy: -477.936 where: short stacking energy: -185.669 Base-Backbone interact. energy: -0.124 local terms energy: -169.498902 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -644.177900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.177900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.328142 (E_RNA) where: Base-Base interactions energy: -479.844 where: short stacking energy: -185.325 Base-Backbone interact. energy: -0.043 local terms energy: -164.441143 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -52.115 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -619.928689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.928689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.088006 (E_RNA) where: Base-Base interactions energy: -472.042 where: short stacking energy: -183.439 Base-Backbone interact. energy: -0.001 local terms energy: -150.586138 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -620.154077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.154077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.552065 (E_RNA) where: Base-Base interactions energy: -466.220 where: short stacking energy: -177.823 Base-Backbone interact. energy: -0.123 local terms energy: -154.209103 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -618.598908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.598908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.957241 (E_RNA) where: Base-Base interactions energy: -471.291 where: short stacking energy: -182.983 Base-Backbone interact. energy: -0.123 local terms energy: -147.543070 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -595.645457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219520 (E_RNA) where: Base-Base interactions energy: -447.341 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.489 local terms energy: -148.389250 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -604.710330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255575 (E_RNA) where: Base-Base interactions energy: -462.846 where: short stacking energy: -174.672 Base-Backbone interact. energy: -0.002 local terms energy: -142.407809 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -47.640 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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -514.325993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.325993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343083 (E_RNA) where: Base-Base interactions energy: -390.657 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.279 local terms energy: -132.406821 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -651.625778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.625778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.837495 (E_RNA) where: Base-Base interactions energy: -488.260 where: short stacking energy: -183.838 Base-Backbone interact. energy: -0.211 local terms energy: -163.366901 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -649.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.002228 (E_RNA) where: Base-Base interactions energy: -483.498 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.681 local terms energy: -166.016992 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -641.690643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.690643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.961225 (E_RNA) where: Base-Base interactions energy: -483.604 where: short stacking energy: -186.262 Base-Backbone interact. energy: -0.042 local terms energy: -158.315184 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -626.560908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.560908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.849884 (E_RNA) where: Base-Base interactions energy: -470.883 where: short stacking energy: -181.330 Base-Backbone interact. energy: -0.083 local terms energy: -156.050850 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -641.213782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.213782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.415537 (E_RNA) where: Base-Base interactions energy: -478.357 where: short stacking energy: -185.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.057571 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -623.360161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.360161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.693946 (E_RNA) where: Base-Base interactions energy: -467.062 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.001 local terms energy: -156.630711 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.749 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -616.247821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.247821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.528446 (E_RNA) where: Base-Base interactions energy: -470.125 where: short stacking energy: -181.856 Base-Backbone interact. energy: -0.001 local terms energy: -146.402463 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.930 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: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -602.349699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615976 (E_RNA) where: Base-Base interactions energy: -464.422 where: short stacking energy: -178.970 Base-Backbone interact. energy: -0.001 local terms energy: -138.193073 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -597.859959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726075 (E_RNA) where: Base-Base interactions energy: -452.722 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.748 local terms energy: -145.743336 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -505.645045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.645045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.346978 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.028 local terms energy: -116.535596 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -647.034511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.034511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.457279 (E_RNA) where: Base-Base interactions energy: -483.861 where: short stacking energy: -183.236 Base-Backbone interact. energy: -0.002 local terms energy: -163.594093 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -646.047452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.047452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.214120 (E_RNA) where: Base-Base interactions energy: -492.723 where: short stacking energy: -189.212 Base-Backbone interact. energy: -0.001 local terms energy: -153.490564 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -636.119982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.119982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.534680 (E_RNA) where: Base-Base interactions energy: -474.815 where: short stacking energy: -180.453 Base-Backbone interact. energy: -0.000 local terms energy: -161.718943 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -630.555542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.555542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.684454 (E_RNA) where: Base-Base interactions energy: -480.426 where: short stacking energy: -182.948 Base-Backbone interact. energy: 1.207 local terms energy: -151.465321 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -51.836 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -628.298019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.298019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.492673 (E_RNA) where: Base-Base interactions energy: -475.465 where: short stacking energy: -181.242 Base-Backbone interact. energy: -0.001 local terms energy: -153.026581 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.542 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: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -620.993515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.993515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.475993 (E_RNA) where: Base-Base interactions energy: -475.007 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.895 local terms energy: -145.574280 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -614.935469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.935469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.456594 (E_RNA) where: Base-Base interactions energy: -465.708 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.374 local terms energy: -149.374495 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -49.850 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -613.097317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.097317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.341881 (E_RNA) where: Base-Base interactions energy: -460.032 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.000 local terms energy: -153.309587 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.774 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: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -593.214725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.214725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647645 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.156 local terms energy: -150.891196 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.898 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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -502.486934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.486934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.255129 (E_RNA) where: Base-Base interactions energy: -385.263 where: short stacking energy: -139.550 Base-Backbone interact. energy: 1.342 local terms energy: -122.999051 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -652.129401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.129401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.167070 (E_RNA) where: Base-Base interactions energy: -482.926 where: short stacking energy: -180.969 Base-Backbone interact. energy: -0.291 local terms energy: -168.949482 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.835 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: 256 Temperature: 0.950000 Total energy: -639.013711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.013711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.524453 (E_RNA) where: Base-Base interactions energy: -485.494 where: short stacking energy: -181.037 Base-Backbone interact. energy: -0.239 local terms energy: -153.791373 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -637.229415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.229415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.419050 (E_RNA) where: Base-Base interactions energy: -479.643 where: short stacking energy: -184.440 Base-Backbone interact. energy: -0.586 local terms energy: -158.912916 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -638.963777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.963777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.124416 (E_RNA) where: Base-Base interactions energy: -474.763 where: short stacking energy: -183.336 Base-Backbone interact. energy: -0.001 local terms energy: -164.360392 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -47.434 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: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -627.517999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.517999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.725729 (E_RNA) where: Base-Base interactions energy: -476.525 where: short stacking energy: -185.592 Base-Backbone interact. energy: -0.043 local terms energy: -151.156968 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -51.067 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: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -619.666002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.666002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.032061 (E_RNA) where: Base-Base interactions energy: -463.997 where: short stacking energy: -176.363 Base-Backbone interact. energy: -0.002 local terms energy: -156.033538 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -46.967 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -612.908018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.908018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.134316 (E_RNA) where: Base-Base interactions energy: -465.843 where: short stacking energy: -183.677 Base-Backbone interact. energy: -0.577 local terms energy: -146.713798 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -51.464 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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -607.593181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.593181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863323 (E_RNA) where: Base-Base interactions energy: -468.789 where: short stacking energy: -179.243 Base-Backbone interact. energy: -0.044 local terms energy: -139.030754 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -50.147 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -589.176265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.176265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282033 (E_RNA) where: Base-Base interactions energy: -448.069 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.004 local terms energy: -141.209110 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -46.488 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -498.557337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.526359 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -140.563 Base-Backbone interact. energy: 0.660 local terms energy: -113.511382 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -655.834239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.834239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.984740 (E_RNA) where: Base-Base interactions energy: -482.045 where: short stacking energy: -183.655 Base-Backbone interact. energy: -0.000 local terms energy: -173.939152 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -51.598 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -633.753453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.753453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.281401 (E_RNA) where: Base-Base interactions energy: -477.901 where: short stacking energy: -178.503 Base-Backbone interact. energy: -0.001 local terms energy: -156.384488 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -638.652506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.652506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.895343 (E_RNA) where: Base-Base interactions energy: -487.321 where: short stacking energy: -185.901 Base-Backbone interact. energy: -0.239 local terms energy: -151.335190 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.439 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -642.132517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.132517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.469991 (E_RNA) where: Base-Base interactions energy: -481.604 where: short stacking energy: -183.415 Base-Backbone interact. energy: -0.000 local terms energy: -160.865760 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -51.375 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -624.612106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.612106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.690808 (E_RNA) where: Base-Base interactions energy: -470.804 where: short stacking energy: -180.534 Base-Backbone interact. energy: -0.003 local terms energy: -153.884453 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -615.958670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.958670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.204056 (E_RNA) where: Base-Base interactions energy: -460.572 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.002 local terms energy: -155.630432 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.859 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: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -610.440690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.440690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777887 (E_RNA) where: Base-Base interactions energy: -457.138 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.157 local terms energy: -153.482907 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -47.324 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -602.024765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.024765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.521924 (E_RNA) where: Base-Base interactions energy: -462.148 where: short stacking energy: -177.787 Base-Backbone interact. energy: -0.631 local terms energy: -139.743070 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -593.560826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885898 (E_RNA) where: Base-Base interactions energy: -457.267 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.156 local terms energy: -136.462047 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.939 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -490.259955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.259955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.819018 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.106 local terms energy: -111.653684 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -646.658583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.658583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.831271 (E_RNA) where: Base-Base interactions energy: -479.430 where: short stacking energy: -184.402 Base-Backbone interact. energy: -0.000 local terms energy: -167.400867 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -49.304 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -637.926817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.926817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.221156 (E_RNA) where: Base-Base interactions energy: -479.240 where: short stacking energy: -183.652 Base-Backbone interact. energy: -0.041 local terms energy: -159.053272 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.294 (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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -633.902878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.902878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.054930 (E_RNA) where: Base-Base interactions energy: -476.195 where: short stacking energy: -182.852 Base-Backbone interact. energy: -0.002 local terms energy: -157.858635 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -625.958460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.958460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.191482 (E_RNA) where: Base-Base interactions energy: -474.715 where: short stacking energy: -181.734 Base-Backbone interact. energy: -0.593 local terms energy: -150.883278 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -633.668271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.668271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.217284 (E_RNA) where: Base-Base interactions energy: -478.197 where: short stacking energy: -183.756 Base-Backbone interact. energy: -0.238 local terms energy: -155.782307 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.770 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -619.881063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.881063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.063049 (E_RNA) where: Base-Base interactions energy: -463.153 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.872 local terms energy: -156.038759 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.932 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -618.533080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.533080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.120643 (E_RNA) where: Base-Base interactions energy: -461.609 where: short stacking energy: -184.088 Base-Backbone interact. energy: -0.002 local terms energy: -157.874710 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -596.994057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.994057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.234153 (E_RNA) where: Base-Base interactions energy: -464.691 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.002 local terms energy: -132.540854 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -589.909195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.414102 (E_RNA) where: Base-Base interactions energy: -459.977 where: short stacking energy: -178.873 Base-Backbone interact. energy: -0.598 local terms energy: -129.838585 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.425 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -512.756996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.756996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.957092 (E_RNA) where: Base-Base interactions energy: -401.960 where: short stacking energy: -151.559 Base-Backbone interact. energy: 2.778 local terms energy: -116.775785 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -665.048977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.048977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.307341 (E_RNA) where: Base-Base interactions energy: -486.813 where: short stacking energy: -186.816 Base-Backbone interact. energy: -0.786 local terms energy: -177.708373 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -50.210 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -649.281437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.281437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.451144 (E_RNA) where: Base-Base interactions energy: -485.665 where: short stacking energy: -185.707 Base-Backbone interact. energy: -0.002 local terms energy: -163.784020 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.464 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -623.173380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.173380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.462703 (E_RNA) where: Base-Base interactions energy: -466.044 where: short stacking energy: -179.954 Base-Backbone interact. energy: -0.855 local terms energy: -156.563766 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -632.732022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.732022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.823846 (E_RNA) where: Base-Base interactions energy: -488.683 where: short stacking energy: -189.194 Base-Backbone interact. energy: -0.002 local terms energy: -144.139370 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -620.251788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.251788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.631801 (E_RNA) where: Base-Base interactions energy: -467.999 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.239 local terms energy: -152.393761 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.712 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -628.122636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.122636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.692908 (E_RNA) where: Base-Base interactions energy: -464.505 where: short stacking energy: -179.556 Base-Backbone interact. energy: -0.602 local terms energy: -163.585760 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -610.993903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.350025 (E_RNA) where: Base-Base interactions energy: -465.183 where: short stacking energy: -176.318 Base-Backbone interact. energy: -0.000 local terms energy: -147.124693 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -608.204708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.204708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.482544 (E_RNA) where: Base-Base interactions energy: -463.382 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.001 local terms energy: -145.099552 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -595.464810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786350 (E_RNA) where: Base-Base interactions energy: -465.542 where: short stacking energy: -180.332 Base-Backbone interact. energy: -0.123 local terms energy: -130.120833 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -47.580 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -527.319872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.319872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.308562 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -147.791 Base-Backbone interact. energy: 1.912 local terms energy: -127.637176 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -648.347161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.347161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.756518 (E_RNA) where: Base-Base interactions energy: -484.867 where: short stacking energy: -186.279 Base-Backbone interact. energy: -0.156 local terms energy: -163.733207 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.976 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -635.442583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.442583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.700765 (E_RNA) where: Base-Base interactions energy: -481.482 where: short stacking energy: -183.302 Base-Backbone interact. energy: -0.123 local terms energy: -154.095323 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.144 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -632.378885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.378885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.526072 (E_RNA) where: Base-Base interactions energy: -474.410 where: short stacking energy: -183.764 Base-Backbone interact. energy: -0.000 local terms energy: -158.266912 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -638.703484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.703484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.934904 (E_RNA) where: Base-Base interactions energy: -471.070 where: short stacking energy: -181.580 Base-Backbone interact. energy: -0.278 local terms energy: -167.586725 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -51.069 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -631.585368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.585368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.955265 (E_RNA) where: Base-Base interactions energy: -468.379 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.158 local terms energy: -163.418240 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -621.117973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.117973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.146231 (E_RNA) where: Base-Base interactions energy: -466.760 where: short stacking energy: -180.067 Base-Backbone interact. energy: -0.002 local terms energy: -154.385016 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -614.693328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.693328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.666801 (E_RNA) where: Base-Base interactions energy: -466.177 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.002 local terms energy: -149.487817 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -608.321183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614976 (E_RNA) where: Base-Base interactions energy: -470.247 where: short stacking energy: -185.166 Base-Backbone interact. energy: -0.000 local terms energy: -138.368181 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.473 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -540.755374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.755374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.651937 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -149.354 Base-Backbone interact. energy: 2.792 local terms energy: -140.045949 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -580.632023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.632023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977394 (E_RNA) where: Base-Base interactions energy: -451.165 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.379 local terms energy: -129.432933 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -45.004 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: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -655.969233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.969233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.074939 (E_RNA) where: Base-Base interactions energy: -489.400 where: short stacking energy: -190.315 Base-Backbone interact. energy: -0.239 local terms energy: -166.435688 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.465 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -650.636477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.636477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.769215 (E_RNA) where: Base-Base interactions energy: -484.544 where: short stacking energy: -189.134 Base-Backbone interact. energy: -0.000 local terms energy: -167.988184 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -635.958086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.958086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.093882 (E_RNA) where: Base-Base interactions energy: -471.781 where: short stacking energy: -180.105 Base-Backbone interact. energy: -0.001 local terms energy: -164.311343 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -48.765 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -632.189472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.189472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.479112 (E_RNA) where: Base-Base interactions energy: -477.926 where: short stacking energy: -180.720 Base-Backbone interact. energy: -0.000 local terms energy: -154.552751 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -621.862532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.862532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.133350 (E_RNA) where: Base-Base interactions energy: -465.766 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.482 local terms energy: -155.886047 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -46.200 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -622.896224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.896224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.401770 (E_RNA) where: Base-Base interactions energy: -469.720 where: short stacking energy: -180.911 Base-Backbone interact. energy: -0.002 local terms energy: -153.680451 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -618.700290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.700290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.986447 (E_RNA) where: Base-Base interactions energy: -465.027 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.018 local terms energy: -153.941544 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -607.068692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.068692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.667314 (E_RNA) where: Base-Base interactions energy: -458.519 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.041 local terms energy: -150.186714 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -533.162705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.162705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.556268 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.165 local terms energy: -133.496240 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -594.443092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601430 (E_RNA) where: Base-Base interactions energy: -455.376 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.002 local terms energy: -139.223340 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -46.543 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -665.815717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.815717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.888200 (E_RNA) where: Base-Base interactions energy: -492.414 where: short stacking energy: -189.338 Base-Backbone interact. energy: -0.122 local terms energy: -173.352323 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -647.292991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.292991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.423336 (E_RNA) where: Base-Base interactions energy: -487.819 where: short stacking energy: -188.887 Base-Backbone interact. energy: -0.122 local terms energy: -159.482678 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -648.035753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.035753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.062501 (E_RNA) where: Base-Base interactions energy: -478.696 where: short stacking energy: -183.785 Base-Backbone interact. energy: -0.001 local terms energy: -169.365754 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.288 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: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -624.113483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.113483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.349835 (E_RNA) where: Base-Base interactions energy: -469.475 where: short stacking energy: -179.231 Base-Backbone interact. energy: -0.019 local terms energy: -156.426775 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -628.743329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.743329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.143800 (E_RNA) where: Base-Base interactions energy: -469.993 where: short stacking energy: -185.248 Base-Backbone interact. energy: -0.003 local terms energy: -159.612552 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -630.845064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.845064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.963756 (E_RNA) where: Base-Base interactions energy: -469.369 where: short stacking energy: -178.767 Base-Backbone interact. energy: -0.002 local terms energy: -161.592643 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -600.402423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.402423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574729 (E_RNA) where: Base-Base interactions energy: -458.269 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.004 local terms energy: -142.302201 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -46.847 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -613.241797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.241797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.351091 (E_RNA) where: Base-Base interactions energy: -468.003 where: short stacking energy: -179.373 Base-Backbone interact. energy: -0.001 local terms energy: -145.347399 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -47.486 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: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -603.058441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423699 (E_RNA) where: Base-Base interactions energy: -463.888 where: short stacking energy: -176.853 Base-Backbone interact. energy: -1.150 local terms energy: -138.401328 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -515.882297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.882297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.350292 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.109 local terms energy: -111.131933 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -660.138364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.138364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.451586 (E_RNA) where: Base-Base interactions energy: -489.057 where: short stacking energy: -187.284 Base-Backbone interact. energy: -0.000 local terms energy: -171.393788 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.648 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -649.092153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.092153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.309372 (E_RNA) where: Base-Base interactions energy: -481.078 where: short stacking energy: -186.098 Base-Backbone interact. energy: -0.280 local terms energy: -167.952114 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -632.671658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.671658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.970385 (E_RNA) where: Base-Base interactions energy: -477.068 where: short stacking energy: -183.362 Base-Backbone interact. energy: -0.085 local terms energy: -155.817439 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -634.469615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.469615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.618921 (E_RNA) where: Base-Base interactions energy: -472.395 where: short stacking energy: -178.273 Base-Backbone interact. energy: -0.242 local terms energy: -161.982118 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.736 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: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -618.142897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.142897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.748854 (E_RNA) where: Base-Base interactions energy: -463.950 where: short stacking energy: -177.610 Base-Backbone interact. energy: -0.476 local terms energy: -154.323224 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -46.825 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -611.010097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.010097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.237099 (E_RNA) where: Base-Base interactions energy: -470.657 where: short stacking energy: -176.257 Base-Backbone interact. energy: -0.041 local terms energy: -140.538697 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -45.698 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: 263 Temperature: 1.200000 Total energy: -609.161390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.161390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.445288 (E_RNA) where: Base-Base interactions energy: -467.622 where: short stacking energy: -176.838 Base-Backbone interact. energy: -0.049 local terms energy: -141.774867 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.616 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: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -598.824027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.341561 (E_RNA) where: Base-Base interactions energy: -454.974 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.212 local terms energy: -144.155826 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -601.423088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.657093 (E_RNA) where: Base-Base interactions energy: -462.238 where: short stacking energy: -181.197 Base-Backbone interact. energy: -0.239 local terms energy: -139.180312 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -49.656 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -505.251655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.932851 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -138.990 Base-Backbone interact. energy: -2.070 local terms energy: -116.697734 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -652.504766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.504766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.716407 (E_RNA) where: Base-Base interactions energy: -481.123 where: short stacking energy: -186.145 Base-Backbone interact. energy: -0.000 local terms energy: -171.593338 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -640.445916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.445916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.660269 (E_RNA) where: Base-Base interactions energy: -479.231 where: short stacking energy: -184.415 Base-Backbone interact. energy: -0.002 local terms energy: -161.427663 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.177 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: 264 Temperature: 1.000000 Total energy: -640.585070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.585070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.654077 (E_RNA) where: Base-Base interactions energy: -484.634 where: short stacking energy: -182.397 Base-Backbone interact. energy: -0.001 local terms energy: -157.345202 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -627.441653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.441653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.738227 (E_RNA) where: Base-Base interactions energy: -470.995 where: short stacking energy: -182.082 Base-Backbone interact. energy: -0.002 local terms energy: -156.741502 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.335 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -607.558149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.815127 (E_RNA) where: Base-Base interactions energy: -465.487 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.211 local terms energy: -142.116832 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -45.137 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -611.245271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.245271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.604453 (E_RNA) where: Base-Base interactions energy: -465.649 where: short stacking energy: -179.001 Base-Backbone interact. energy: -0.002 local terms energy: -145.953078 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -616.821233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.821233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.994154 (E_RNA) where: Base-Base interactions energy: -475.460 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.003 local terms energy: -141.796129 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.173 (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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -610.673429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.673429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.837902 (E_RNA) where: Base-Base interactions energy: -445.065 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.001 local terms energy: -165.772043 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.473 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -593.843145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.175607 (E_RNA) where: Base-Base interactions energy: -461.318 where: short stacking energy: -174.721 Base-Backbone interact. energy: -0.001 local terms energy: -132.857037 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -47.721 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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -517.141602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.141602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.840288 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -145.668 Base-Backbone interact. energy: 0.446 local terms energy: -140.642207 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -661.898926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.898926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.013434 (E_RNA) where: Base-Base interactions energy: -491.354 where: short stacking energy: -185.441 Base-Backbone interact. energy: -0.371 local terms energy: -170.288829 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -48.214 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: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -636.838101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.838101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.094061 (E_RNA) where: Base-Base interactions energy: -479.865 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.240 local terms energy: -156.989798 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -640.358147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.358147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.416929 (E_RNA) where: Base-Base interactions energy: -476.487 where: short stacking energy: -178.452 Base-Backbone interact. energy: -0.000 local terms energy: -163.929646 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -618.470705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.470705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.599667 (E_RNA) where: Base-Base interactions energy: -479.340 where: short stacking energy: -185.060 Base-Backbone interact. energy: -0.005 local terms energy: -141.613985 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -625.174527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.174527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.376036 (E_RNA) where: Base-Base interactions energy: -470.696 where: short stacking energy: -179.719 Base-Backbone interact. energy: -0.123 local terms energy: -154.556715 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -619.554377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.554377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.847932 (E_RNA) where: Base-Base interactions energy: -458.121 where: short stacking energy: -177.750 Base-Backbone interact. energy: -0.412 local terms energy: -161.498527 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -609.194354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523353 (E_RNA) where: Base-Base interactions energy: -460.481 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.049 local terms energy: -148.993518 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.092 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: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -605.884537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.884537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.562265 (E_RNA) where: Base-Base interactions energy: -456.127 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.291 local terms energy: -150.145015 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -581.398421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172972 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.001 local terms energy: -139.803021 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -501.527318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.795383 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.687 local terms energy: -118.604220 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -650.268066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.268066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.359969 (E_RNA) where: Base-Base interactions energy: -488.859 where: short stacking energy: -186.415 Base-Backbone interact. energy: -0.123 local terms energy: -161.378386 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.744 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -638.004988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.004988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.278611 (E_RNA) where: Base-Base interactions energy: -476.890 where: short stacking energy: -183.841 Base-Backbone interact. energy: -0.013 local terms energy: -163.355827 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -636.444455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.444455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.734904 (E_RNA) where: Base-Base interactions energy: -472.993 where: short stacking energy: -181.836 Base-Backbone interact. energy: -0.000 local terms energy: -163.741491 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -617.360626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.360626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.994302 (E_RNA) where: Base-Base interactions energy: -474.339 where: short stacking energy: -185.442 Base-Backbone interact. energy: -0.208 local terms energy: -143.984209 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -633.552706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.552706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.604958 (E_RNA) where: Base-Base interactions energy: -477.530 where: short stacking energy: -182.541 Base-Backbone interact. energy: -0.239 local terms energy: -156.262202 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -620.352568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.352568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.900563 (E_RNA) where: Base-Base interactions energy: -465.569 where: short stacking energy: -178.270 Base-Backbone interact. energy: -0.042 local terms energy: -156.077098 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -614.172844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.172844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.942791 (E_RNA) where: Base-Base interactions energy: -464.279 where: short stacking energy: -180.104 Base-Backbone interact. energy: -0.001 local terms energy: -150.663351 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -598.207387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.207387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.772483 (E_RNA) where: Base-Base interactions energy: -454.487 where: short stacking energy: -174.723 Base-Backbone interact. energy: -0.000 local terms energy: -145.527788 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -508.637250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.637250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.816503 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -150.654 Base-Backbone interact. energy: 1.493 local terms energy: -123.387056 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -583.080564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.080564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273514 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.001 local terms energy: -137.047335 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -45.383 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -656.528760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.528760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.831179 (E_RNA) where: Base-Base interactions energy: -486.994 where: short stacking energy: -190.253 Base-Backbone interact. energy: -0.000 local terms energy: -169.836738 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -52.331 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -645.273269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.273269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.467806 (E_RNA) where: Base-Base interactions energy: -484.191 where: short stacking energy: -188.416 Base-Backbone interact. energy: -0.001 local terms energy: -161.275742 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.251 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -643.548876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.548876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.672266 (E_RNA) where: Base-Base interactions energy: -479.814 where: short stacking energy: -178.559 Base-Backbone interact. energy: -0.280 local terms energy: -163.585811 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -628.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.998455 (E_RNA) where: Base-Base interactions energy: -484.448 where: short stacking energy: -186.342 Base-Backbone interact. energy: -0.043 local terms energy: -144.508085 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -47.729 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: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -618.870229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.870229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.084852 (E_RNA) where: Base-Base interactions energy: -471.824 where: short stacking energy: -176.838 Base-Backbone interact. energy: -0.002 local terms energy: -148.933650 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -610.566316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.566316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639276 (E_RNA) where: Base-Base interactions energy: -464.718 where: short stacking energy: -177.876 Base-Backbone interact. energy: -0.002 local terms energy: -145.919118 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.960 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -619.230148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.230148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.552256 (E_RNA) where: Base-Base interactions energy: -478.930 where: short stacking energy: -178.625 Base-Backbone interact. energy: -0.283 local terms energy: -140.339544 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -46.062 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: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -580.614822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.735634 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.012 local terms energy: -140.273642 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -512.977064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.977064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.346042 (E_RNA) where: Base-Base interactions energy: -387.703 where: short stacking energy: -148.404 Base-Backbone interact. energy: 1.042 local terms energy: -133.406636 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -592.275067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777274 (E_RNA) where: Base-Base interactions energy: -451.136 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.212 local terms energy: -141.429196 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -46.059 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: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -648.789847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.789847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.076972 (E_RNA) where: Base-Base interactions energy: -486.730 where: short stacking energy: -188.069 Base-Backbone interact. energy: -0.000 local terms energy: -162.346837 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -649.995082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.995082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.120553 (E_RNA) where: Base-Base interactions energy: -479.950 where: short stacking energy: -181.871 Base-Backbone interact. energy: -0.123 local terms energy: -170.048205 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.361 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -641.267482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.267482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.632603 (E_RNA) where: Base-Base interactions energy: -479.554 where: short stacking energy: -186.176 Base-Backbone interact. energy: -0.000 local terms energy: -162.078106 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -621.851870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.851870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.085091 (E_RNA) where: Base-Base interactions energy: -463.640 where: short stacking energy: -175.384 Base-Backbone interact. energy: -0.003 local terms energy: -158.442056 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -612.670464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.670464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.821674 (E_RNA) where: Base-Base interactions energy: -466.576 where: short stacking energy: -175.949 Base-Backbone interact. energy: -0.446 local terms energy: -145.803461 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -620.273134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.273134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.486024 (E_RNA) where: Base-Base interactions energy: -471.067 where: short stacking energy: -187.175 Base-Backbone interact. energy: -0.003 local terms energy: -149.416038 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -49.075 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -595.181115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.614789 (E_RNA) where: Base-Base interactions energy: -455.450 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.198 local terms energy: -140.792496 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -606.719426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085624 (E_RNA) where: Base-Base interactions energy: -459.603 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.801 local terms energy: -146.681225 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.654 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -590.597458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845026 (E_RNA) where: Base-Base interactions energy: -452.721 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.003 local terms energy: -138.121287 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -49.685 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -499.778012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.778012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.493057 (E_RNA) where: Base-Base interactions energy: -380.926 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.600 local terms energy: -126.215102 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -652.412253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.412253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.450475 (E_RNA) where: Base-Base interactions energy: -486.459 where: short stacking energy: -185.120 Base-Backbone interact. energy: -0.042 local terms energy: -165.949933 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -50.699 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -649.576483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.576483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.809287 (E_RNA) where: Base-Base interactions energy: -492.290 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.238 local terms energy: -157.281314 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -640.912557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.912557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.122825 (E_RNA) where: Base-Base interactions energy: -480.498 where: short stacking energy: -185.348 Base-Backbone interact. energy: -0.002 local terms energy: -160.622740 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -628.821143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.821143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.301082 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -182.288 Base-Backbone interact. energy: -0.305 local terms energy: -156.357497 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -616.993435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.993435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.368538 (E_RNA) where: Base-Base interactions energy: -474.031 where: short stacking energy: -183.228 Base-Backbone interact. energy: -0.001 local terms energy: -143.682649 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -627.574465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.574465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.768165 (E_RNA) where: Base-Base interactions energy: -467.290 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.001 local terms energy: -160.477515 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.446 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: 269 Temperature: 1.200000 Total energy: -616.440432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.440432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.688256 (E_RNA) where: Base-Base interactions energy: -463.323 where: short stacking energy: -177.231 Base-Backbone interact. energy: -0.011 local terms energy: -153.392949 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -592.705469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.705469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981701 (E_RNA) where: Base-Base interactions energy: -450.227 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.016 local terms energy: -142.738944 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -597.252194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420010 (E_RNA) where: Base-Base interactions energy: -453.239 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.380 local terms energy: -143.801301 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -45.538 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -493.276362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.276362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.852831 (E_RNA) where: Base-Base interactions energy: -375.872 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.134 local terms energy: -119.731429 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -656.478184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.478184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.567709 (E_RNA) where: Base-Base interactions energy: -490.278 where: short stacking energy: -189.304 Base-Backbone interact. energy: -0.122 local terms energy: -166.167385 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -637.163196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.163196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.518099 (E_RNA) where: Base-Base interactions energy: -469.573 where: short stacking energy: -183.986 Base-Backbone interact. energy: -0.002 local terms energy: -167.943031 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -646.405081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.405081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.755886 (E_RNA) where: Base-Base interactions energy: -481.736 where: short stacking energy: -182.812 Base-Backbone interact. energy: -0.124 local terms energy: -164.895836 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -51.369 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -628.965657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.965657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.067775 (E_RNA) where: Base-Base interactions energy: -474.018 where: short stacking energy: -178.224 Base-Backbone interact. energy: -0.001 local terms energy: -155.050321 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -632.409870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.409870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.478037 (E_RNA) where: Base-Base interactions energy: -471.113 where: short stacking energy: -182.746 Base-Backbone interact. energy: -0.239 local terms energy: -161.125706 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -617.086253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.086253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.160453 (E_RNA) where: Base-Base interactions energy: -465.344 where: short stacking energy: -179.655 Base-Backbone interact. energy: -0.775 local terms energy: -151.041442 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -46.564 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -594.395276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.395276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589416 (E_RNA) where: Base-Base interactions energy: -459.329 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.042 local terms energy: -135.218310 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -46.483 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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -610.587482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.943448 (E_RNA) where: Base-Base interactions energy: -465.750 where: short stacking energy: -176.813 Base-Backbone interact. energy: -0.004 local terms energy: -147.590264 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -597.702679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.702679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992929 (E_RNA) where: Base-Base interactions energy: -453.668 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.412 local terms energy: -143.913587 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -48.827 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: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -485.416307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.416307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.030837 (E_RNA) where: Base-Base interactions energy: -364.638 where: short stacking energy: -130.635 Base-Backbone interact. energy: -0.425 local terms energy: -124.978932 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -652.994752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.994752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.092763 (E_RNA) where: Base-Base interactions energy: -488.385 where: short stacking energy: -188.669 Base-Backbone interact. energy: -0.007 local terms energy: -164.700392 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.847 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -640.451868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.451868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.743371 (E_RNA) where: Base-Base interactions energy: -485.413 where: short stacking energy: -187.530 Base-Backbone interact. energy: -0.158 local terms energy: -155.172204 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -641.851884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.851884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.054396 (E_RNA) where: Base-Base interactions energy: -485.809 where: short stacking energy: -188.359 Base-Backbone interact. energy: -0.444 local terms energy: -155.800523 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -643.340623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.340623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.571825 (E_RNA) where: Base-Base interactions energy: -480.885 where: short stacking energy: -186.754 Base-Backbone interact. energy: -0.001 local terms energy: -162.686581 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -46.984 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -616.550461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.550461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.855144 (E_RNA) where: Base-Base interactions energy: -468.301 where: short stacking energy: -177.650 Base-Backbone interact. energy: -0.001 local terms energy: -148.552902 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -620.632617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.632617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.952309 (E_RNA) where: Base-Base interactions energy: -465.067 where: short stacking energy: -178.014 Base-Backbone interact. energy: -0.632 local terms energy: -155.253346 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -604.452050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.452050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055292 (E_RNA) where: Base-Base interactions energy: -451.667 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.000 local terms energy: -153.387753 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -601.747916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.747916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650101 (E_RNA) where: Base-Base interactions energy: -459.239 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.211 local terms energy: -143.200123 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -606.273685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.695857 (E_RNA) where: Base-Base interactions energy: -459.900 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.060 local terms energy: -147.155957 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -512.223956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.223956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.974744 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -138.140 Base-Backbone interact. energy: 0.234 local terms energy: -116.999636 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -652.881144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.881144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.079688 (E_RNA) where: Base-Base interactions energy: -487.833 where: short stacking energy: -185.685 Base-Backbone interact. energy: -0.042 local terms energy: -165.205234 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -48.092 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: 272 Temperature: 0.950000 Total energy: -636.933460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.933460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.193782 (E_RNA) where: Base-Base interactions energy: -476.380 where: short stacking energy: -181.039 Base-Backbone interact. energy: -0.001 local terms energy: -160.812873 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.613 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -633.302292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.302292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.534746 (E_RNA) where: Base-Base interactions energy: -475.374 where: short stacking energy: -181.698 Base-Backbone interact. energy: -0.001 local terms energy: -158.160540 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -635.998603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.998603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.280058 (E_RNA) where: Base-Base interactions energy: -485.659 where: short stacking energy: -185.624 Base-Backbone interact. energy: -0.164 local terms energy: -150.456602 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -51.517 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -623.533327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.533327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.713185 (E_RNA) where: Base-Base interactions energy: -469.030 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.158 local terms energy: -154.525116 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -609.594702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.594702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.740084 (E_RNA) where: Base-Base interactions energy: -466.475 where: short stacking energy: -183.153 Base-Backbone interact. energy: -0.001 local terms energy: -143.264158 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -602.066583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.066583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288988 (E_RNA) where: Base-Base interactions energy: -460.300 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.345 local terms energy: -141.644099 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -46.966 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: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -596.656801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785907 (E_RNA) where: Base-Base interactions energy: -458.767 where: short stacking energy: -176.069 Base-Backbone interact. energy: -0.000 local terms energy: -138.018193 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -47.258 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -592.434484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833104 (E_RNA) where: Base-Base interactions energy: -454.819 where: short stacking energy: -176.325 Base-Backbone interact. energy: -0.002 local terms energy: -138.365797 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -524.055946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.055946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.175998 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.052 local terms energy: -112.994063 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -654.609662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.609662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.099490 (E_RNA) where: Base-Base interactions energy: -483.492 where: short stacking energy: -183.773 Base-Backbone interact. energy: -0.005 local terms energy: -171.603377 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -638.631157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.631157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.937789 (E_RNA) where: Base-Base interactions energy: -480.037 where: short stacking energy: -184.564 Base-Backbone interact. energy: -0.696 local terms energy: -158.204648 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -637.856049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.856049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.324157 (E_RNA) where: Base-Base interactions energy: -473.995 where: short stacking energy: -179.850 Base-Backbone interact. energy: -0.216 local terms energy: -164.113209 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -628.519909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.519909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.737571 (E_RNA) where: Base-Base interactions energy: -470.555 where: short stacking energy: -184.557 Base-Backbone interact. energy: -0.002 local terms energy: -158.181281 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -616.952203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.952203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.220203 (E_RNA) where: Base-Base interactions energy: -467.408 where: short stacking energy: -178.246 Base-Backbone interact. energy: -0.411 local terms energy: -149.401371 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.953 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -613.106714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.106714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172909 (E_RNA) where: Base-Base interactions energy: -462.121 where: short stacking energy: -177.971 Base-Backbone interact. energy: -0.075 local terms energy: -151.976832 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -603.565984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798156 (E_RNA) where: Base-Base interactions energy: -461.602 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.122 local terms energy: -142.073915 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -20.782 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -599.275749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.275749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683185 (E_RNA) where: Base-Base interactions energy: -447.034 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.799 local terms energy: -152.110676 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -595.552948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076496 (E_RNA) where: Base-Base interactions energy: -447.897 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.575 local terms energy: -147.604613 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -506.687814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.974352 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -141.282 Base-Backbone interact. energy: 0.271 local terms energy: -118.613419 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -664.146051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.146051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.408752 (E_RNA) where: Base-Base interactions energy: -494.775 where: short stacking energy: -190.586 Base-Backbone interact. energy: -0.001 local terms energy: -169.632594 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -644.188148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.188148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.520378 (E_RNA) where: Base-Base interactions energy: -478.626 where: short stacking energy: -182.072 Base-Backbone interact. energy: -0.001 local terms energy: -165.893857 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -633.397736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.397736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.436843 (E_RNA) where: Base-Base interactions energy: -479.114 where: short stacking energy: -176.582 Base-Backbone interact. energy: -0.006 local terms energy: -154.316666 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -631.414001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.414001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.626697 (E_RNA) where: Base-Base interactions energy: -479.502 where: short stacking energy: -178.859 Base-Backbone interact. energy: -0.001 local terms energy: -152.123661 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -628.403244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.403244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.533107 (E_RNA) where: Base-Base interactions energy: -470.410 where: short stacking energy: -177.736 Base-Backbone interact. energy: -0.008 local terms energy: -158.115596 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -614.881044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.881044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.135304 (E_RNA) where: Base-Base interactions energy: -462.253 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.031 local terms energy: -152.851246 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -47.807 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -605.607094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.607094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.755723 (E_RNA) where: Base-Base interactions energy: -461.988 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.252 local terms energy: -143.516065 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -48.301 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -591.999065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591296 (E_RNA) where: Base-Base interactions energy: -453.391 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.006 local terms energy: -139.194202 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -595.291553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461004 (E_RNA) where: Base-Base interactions energy: -459.177 where: short stacking energy: -177.880 Base-Backbone interact. energy: -0.006 local terms energy: -136.277837 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.566 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -511.679154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.679154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.418738 (E_RNA) where: Base-Base interactions energy: -396.162 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.022 local terms energy: -117.234238 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 1.740 (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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -652.580823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.580823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.198821 (E_RNA) where: Base-Base interactions energy: -482.804 where: short stacking energy: -190.516 Base-Backbone interact. energy: -1.028 local terms energy: -169.367470 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -646.270784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.270784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.355414 (E_RNA) where: Base-Base interactions energy: -472.243 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.043 local terms energy: -174.068942 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -52.459 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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -638.435952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.435952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.514606 (E_RNA) where: Base-Base interactions energy: -480.675 where: short stacking energy: -181.633 Base-Backbone interact. energy: -0.001 local terms energy: -157.838992 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.748 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -632.260097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.260097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.412981 (E_RNA) where: Base-Base interactions energy: -471.484 where: short stacking energy: -176.035 Base-Backbone interact. energy: -0.238 local terms energy: -160.690152 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.458 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -619.124469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.124469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.367786 (E_RNA) where: Base-Base interactions energy: -463.316 where: short stacking energy: -179.909 Base-Backbone interact. energy: -0.891 local terms energy: -155.160844 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -620.514904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.514904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.211244 (E_RNA) where: Base-Base interactions energy: -470.650 where: short stacking energy: -182.362 Base-Backbone interact. energy: -0.239 local terms energy: -150.322832 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.536 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -616.769804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.769804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.203569 (E_RNA) where: Base-Base interactions energy: -469.846 where: short stacking energy: -186.487 Base-Backbone interact. energy: -0.156 local terms energy: -147.201263 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -48.841 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -604.777836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.777836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.903110 (E_RNA) where: Base-Base interactions energy: -459.429 where: short stacking energy: -172.448 Base-Backbone interact. energy: -0.002 local terms energy: -145.472119 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -47.308 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: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -580.520612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.520612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776998 (E_RNA) where: Base-Base interactions energy: -454.579 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.156 local terms energy: -126.041899 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -535.157229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.669750 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.008 local terms energy: -122.411102 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -658.041916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.041916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.202960 (E_RNA) where: Base-Base interactions energy: -492.034 where: short stacking energy: -191.235 Base-Backbone interact. energy: -0.452 local terms energy: -165.717340 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.049 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -648.527266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.527266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.884214 (E_RNA) where: Base-Base interactions energy: -481.925 where: short stacking energy: -185.512 Base-Backbone interact. energy: -0.001 local terms energy: -166.958759 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -636.581164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.581164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.875911 (E_RNA) where: Base-Base interactions energy: -462.023 where: short stacking energy: -176.639 Base-Backbone interact. energy: -0.002 local terms energy: -174.850447 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -52.115 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -632.478932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.478932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.882697 (E_RNA) where: Base-Base interactions energy: -476.099 where: short stacking energy: -182.190 Base-Backbone interact. energy: -0.001 local terms energy: -156.783286 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -621.146402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.146402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.226792 (E_RNA) where: Base-Base interactions energy: -472.993 where: short stacking energy: -180.732 Base-Backbone interact. energy: -0.240 local terms energy: -147.994506 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -49.062 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -611.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.804846 (E_RNA) where: Base-Base interactions energy: -464.088 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.240 local terms energy: -147.477093 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -625.058201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.058201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.229049 (E_RNA) where: Base-Base interactions energy: -470.457 where: short stacking energy: -177.623 Base-Backbone interact. energy: -0.041 local terms energy: -154.731011 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -48.914 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: 276 Temperature: 1.250000 Total energy: -596.178937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.178937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.598790 (E_RNA) where: Base-Base interactions energy: -458.391 where: short stacking energy: -179.068 Base-Backbone interact. energy: -0.122 local terms energy: -138.345324 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -584.201105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.201105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399202 (E_RNA) where: Base-Base interactions energy: -446.594 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.003 local terms energy: -139.123500 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -578.858637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759278 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.003 local terms energy: -150.640640 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -47.231 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -659.226154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.226154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.847920 (E_RNA) where: Base-Base interactions energy: -489.076 where: short stacking energy: -188.682 Base-Backbone interact. energy: -0.042 local terms energy: -170.730123 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -646.585891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.585891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.919400 (E_RNA) where: Base-Base interactions energy: -480.231 where: short stacking energy: -184.107 Base-Backbone interact. energy: -0.697 local terms energy: -165.991314 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -640.562552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.562552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.725727 (E_RNA) where: Base-Base interactions energy: -480.086 where: short stacking energy: -180.881 Base-Backbone interact. energy: -0.126 local terms energy: -160.512826 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.771 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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -633.455715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.455715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.225188 (E_RNA) where: Base-Base interactions energy: -472.806 where: short stacking energy: -184.363 Base-Backbone interact. energy: -0.001 local terms energy: -161.418928 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -628.709748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.709748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.886556 (E_RNA) where: Base-Base interactions energy: -473.489 where: short stacking energy: -182.074 Base-Backbone interact. energy: -0.002 local terms energy: -155.396313 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.150 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -621.900921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.900921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.478703 (E_RNA) where: Base-Base interactions energy: -471.442 where: short stacking energy: -181.382 Base-Backbone interact. energy: -0.213 local terms energy: -150.824098 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -598.446168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532155 (E_RNA) where: Base-Base interactions energy: -459.173 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.486 local terms energy: -139.234932 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -602.207815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.207815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.942942 (E_RNA) where: Base-Base interactions energy: -462.281 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.398 local terms energy: -140.564651 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -613.285958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.285958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.073896 (E_RNA) where: Base-Base interactions energy: -467.247 where: short stacking energy: -179.626 Base-Backbone interact. energy: -0.006 local terms energy: -146.820245 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -578.690529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.080486 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -133.749154 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -651.794291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.794291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.855496 (E_RNA) where: Base-Base interactions energy: -483.878 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.290 local terms energy: -167.687542 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -643.562671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.562671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.844609 (E_RNA) where: Base-Base interactions energy: -480.667 where: short stacking energy: -181.014 Base-Backbone interact. energy: -0.122 local terms energy: -163.055869 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.855 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -635.401283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.401283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.412890 (E_RNA) where: Base-Base interactions energy: -478.731 where: short stacking energy: -182.074 Base-Backbone interact. energy: -0.002 local terms energy: -156.679723 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.251 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: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -630.788064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.788064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.142658 (E_RNA) where: Base-Base interactions energy: -469.829 where: short stacking energy: -178.142 Base-Backbone interact. energy: -0.003 local terms energy: -161.310214 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.899 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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -630.572655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.572655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.867914 (E_RNA) where: Base-Base interactions energy: -471.273 where: short stacking energy: -180.832 Base-Backbone interact. energy: -0.041 local terms energy: -159.553757 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.468 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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -623.754055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.754055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.467217 (E_RNA) where: Base-Base interactions energy: -470.332 where: short stacking energy: -183.079 Base-Backbone interact. energy: -0.000 local terms energy: -154.134908 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -610.942859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.942859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.326996 (E_RNA) where: Base-Base interactions energy: -450.695 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.575 local terms energy: -163.186502 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -608.459741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.878006 (E_RNA) where: Base-Base interactions energy: -458.921 where: short stacking energy: -181.129 Base-Backbone interact. energy: -0.001 local terms energy: -149.955146 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -49.668 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: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -576.526749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.000728 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.001 local terms energy: -134.167985 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -603.843829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.218654 (E_RNA) where: Base-Base interactions energy: -461.305 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.001 local terms energy: -142.912937 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.450 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: 279 Temperature: 0.900000 Total energy: -660.954644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.954644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.197614 (E_RNA) where: Base-Base interactions energy: -485.552 where: short stacking energy: -187.470 Base-Backbone interact. energy: -0.279 local terms energy: -175.366141 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -51.352 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -649.795757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.795757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.965474 (E_RNA) where: Base-Base interactions energy: -484.267 where: short stacking energy: -189.041 Base-Backbone interact. energy: -0.416 local terms energy: -165.733445 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -637.639323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.639323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.960515 (E_RNA) where: Base-Base interactions energy: -477.589 where: short stacking energy: -183.440 Base-Backbone interact. energy: -0.002 local terms energy: -160.369489 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -629.834165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.834165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.071087 (E_RNA) where: Base-Base interactions energy: -473.705 where: short stacking energy: -182.327 Base-Backbone interact. energy: -0.559 local terms energy: -155.807103 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -619.819078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.819078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.091000 (E_RNA) where: Base-Base interactions energy: -467.884 where: short stacking energy: -175.590 Base-Backbone interact. energy: -0.044 local terms energy: -152.162342 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -624.976003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.976003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.996121 (E_RNA) where: Base-Base interactions energy: -472.837 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.123 local terms energy: -152.036937 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.615 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -611.152359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.152359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.521600 (E_RNA) where: Base-Base interactions energy: -469.098 where: short stacking energy: -182.933 Base-Backbone interact. energy: -0.002 local terms energy: -144.374731 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -604.414113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701934 (E_RNA) where: Base-Base interactions energy: -449.498 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.042 local terms energy: -155.161972 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -50.392 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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -575.990435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.496657 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.003 local terms energy: -137.586514 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -45.120 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -591.542455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.542455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224771 (E_RNA) where: Base-Base interactions energy: -444.535 where: short stacking energy: -176.133 Base-Backbone interact. energy: -0.280 local terms energy: -147.410146 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -653.393169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.393169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.453385 (E_RNA) where: Base-Base interactions energy: -478.611 where: short stacking energy: -182.211 Base-Backbone interact. energy: -0.575 local terms energy: -174.267289 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -52.263 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -645.939207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.939207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.118479 (E_RNA) where: Base-Base interactions energy: -478.694 where: short stacking energy: -185.099 Base-Backbone interact. energy: -0.592 local terms energy: -168.613311 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -640.413626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.413626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.659148 (E_RNA) where: Base-Base interactions energy: -472.974 where: short stacking energy: -181.007 Base-Backbone interact. energy: -0.156 local terms energy: -167.529446 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -49.589 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -629.702887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.702887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.139212 (E_RNA) where: Base-Base interactions energy: -461.601 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.004 local terms energy: -168.534526 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -637.417053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.417053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.419692 (E_RNA) where: Base-Base interactions energy: -465.631 where: short stacking energy: -177.235 Base-Backbone interact. energy: -0.211 local terms energy: -171.577202 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -614.054817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.054817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.243300 (E_RNA) where: Base-Base interactions energy: -463.740 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.005 local terms energy: -150.498662 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.152 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -614.752373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.752373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.893701 (E_RNA) where: Base-Base interactions energy: -463.945 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.001 local terms energy: -150.947932 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.352 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -604.711225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.711225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101234 (E_RNA) where: Base-Base interactions energy: -459.965 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.292 local terms energy: -144.843493 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -600.241814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.571663 (E_RNA) where: Base-Base interactions energy: -448.632 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.042 local terms energy: -151.897812 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -46.239 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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -584.519159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646212 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.926 local terms energy: -140.702276 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -48.149 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -654.093867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.093867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.194805 (E_RNA) where: Base-Base interactions energy: -486.390 where: short stacking energy: -184.937 Base-Backbone interact. energy: -0.000 local terms energy: -167.804960 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -50.278 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -645.614709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.614709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.620087 (E_RNA) where: Base-Base interactions energy: -484.396 where: short stacking energy: -185.724 Base-Backbone interact. energy: -0.587 local terms energy: -160.637836 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -634.398432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.398432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.580958 (E_RNA) where: Base-Base interactions energy: -477.153 where: short stacking energy: -182.047 Base-Backbone interact. energy: -0.043 local terms energy: -157.385602 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -633.317781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.317781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.567772 (E_RNA) where: Base-Base interactions energy: -474.611 where: short stacking energy: -181.303 Base-Backbone interact. energy: -0.724 local terms energy: -158.232633 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.067 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -632.354182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.354182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.544802 (E_RNA) where: Base-Base interactions energy: -482.650 where: short stacking energy: -184.953 Base-Backbone interact. energy: -0.001 local terms energy: -149.893781 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.241 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -615.358133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.358133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.877759 (E_RNA) where: Base-Base interactions energy: -464.315 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.247 local terms energy: -151.315877 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -598.327496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.327496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.872866 (E_RNA) where: Base-Base interactions energy: -458.791 where: short stacking energy: -176.971 Base-Backbone interact. energy: -0.027 local terms energy: -140.055396 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -46.973 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -590.726144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000291 (E_RNA) where: Base-Base interactions energy: -450.978 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.001 local terms energy: -140.021488 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -45.813 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -590.400616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927074 (E_RNA) where: Base-Base interactions energy: -452.016 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.010 local terms energy: -138.901046 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -47.946 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -580.399655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.767202 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.010 local terms energy: -142.581336 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -47.575 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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -652.565201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.565201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.835936 (E_RNA) where: Base-Base interactions energy: -491.283 where: short stacking energy: -187.394 Base-Backbone interact. energy: -0.219 local terms energy: -161.334014 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -638.552460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.552460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.758026 (E_RNA) where: Base-Base interactions energy: -477.598 where: short stacking energy: -184.518 Base-Backbone interact. energy: -0.616 local terms energy: -160.544720 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -637.213120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.213120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.433606 (E_RNA) where: Base-Base interactions energy: -476.742 where: short stacking energy: -183.755 Base-Backbone interact. energy: -0.001 local terms energy: -160.691095 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -46.276 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -635.890528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.890528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.133215 (E_RNA) where: Base-Base interactions energy: -483.365 where: short stacking energy: -182.648 Base-Backbone interact. energy: -0.000 local terms energy: -156.528493 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -638.004116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.004116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.031516 (E_RNA) where: Base-Base interactions energy: -475.943 where: short stacking energy: -185.909 Base-Backbone interact. energy: -0.003 local terms energy: -162.084882 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.673 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: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -616.261130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.261130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.568162 (E_RNA) where: Base-Base interactions energy: -462.657 where: short stacking energy: -178.667 Base-Backbone interact. energy: -0.001 local terms energy: -153.910376 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -48.326 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -597.520806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.520806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783345 (E_RNA) where: Base-Base interactions energy: -461.533 where: short stacking energy: -177.653 Base-Backbone interact. energy: -0.242 local terms energy: -136.008557 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -586.819995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.773084 (E_RNA) where: Base-Base interactions energy: -450.659 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.299 local terms energy: -136.815571 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -43.667 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -584.540591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.540591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.155986 (E_RNA) where: Base-Base interactions energy: -446.544 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.162 local terms energy: -138.450791 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -45.247 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -590.614167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.614167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.909290 (E_RNA) where: Base-Base interactions energy: -454.082 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.162 local terms energy: -137.036065 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -652.947766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.947766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.146894 (E_RNA) where: Base-Base interactions energy: -489.819 where: short stacking energy: -186.747 Base-Backbone interact. energy: -0.008 local terms energy: -163.319587 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.220 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -639.569671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.569671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.676391 (E_RNA) where: Base-Base interactions energy: -480.009 where: short stacking energy: -180.356 Base-Backbone interact. energy: -0.157 local terms energy: -159.510495 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -636.654718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.654718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.923989 (E_RNA) where: Base-Base interactions energy: -474.088 where: short stacking energy: -181.394 Base-Backbone interact. energy: -0.010 local terms energy: -162.825417 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -632.336196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.336196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.449100 (E_RNA) where: Base-Base interactions energy: -481.696 where: short stacking energy: -186.378 Base-Backbone interact. energy: -0.239 local terms energy: -152.482582 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -627.423642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.423642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.543752 (E_RNA) where: Base-Base interactions energy: -467.762 where: short stacking energy: -178.091 Base-Backbone interact. energy: -0.002 local terms energy: -159.779702 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -51.090 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -604.202967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585488 (E_RNA) where: Base-Base interactions energy: -455.453 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.000 local terms energy: -149.132139 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -625.462927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.462927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.576366 (E_RNA) where: Base-Base interactions energy: -467.812 where: short stacking energy: -179.295 Base-Backbone interact. energy: -0.335 local terms energy: -158.236006 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -591.319707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.845325 (E_RNA) where: Base-Base interactions energy: -457.024 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.010 local terms energy: -134.811145 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -579.612812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019941 (E_RNA) where: Base-Base interactions energy: -454.157 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.004 local terms energy: -125.858433 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -46.873 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -555.410110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.410110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412016 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.496 local terms energy: -129.910120 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -643.233838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.233838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.567959 (E_RNA) where: Base-Base interactions energy: -483.463 where: short stacking energy: -187.148 Base-Backbone interact. energy: -0.000 local terms energy: -160.104401 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.829 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -643.115379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.115379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.271168 (E_RNA) where: Base-Base interactions energy: -484.012 where: short stacking energy: -182.855 Base-Backbone interact. energy: -0.282 local terms energy: -158.977467 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -642.172627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.172627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.457671 (E_RNA) where: Base-Base interactions energy: -475.646 where: short stacking energy: -178.137 Base-Backbone interact. energy: -0.171 local terms energy: -166.639953 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.808 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -639.534743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.534743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.663255 (E_RNA) where: Base-Base interactions energy: -476.656 where: short stacking energy: -182.930 Base-Backbone interact. energy: -0.000 local terms energy: -163.007437 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -51.021 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: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -618.563140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.563140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.711618 (E_RNA) where: Base-Base interactions energy: -469.593 where: short stacking energy: -177.981 Base-Backbone interact. energy: -0.042 local terms energy: -149.076547 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.645 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -622.459853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.459853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.811060 (E_RNA) where: Base-Base interactions energy: -477.117 where: short stacking energy: -187.966 Base-Backbone interact. energy: -0.871 local terms energy: -144.823194 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -607.378299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533862 (E_RNA) where: Base-Base interactions energy: -457.783 where: short stacking energy: -178.379 Base-Backbone interact. energy: -0.003 local terms energy: -149.747664 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.962 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -607.217767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407510 (E_RNA) where: Base-Base interactions energy: -458.636 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.005 local terms energy: -151.054610 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -580.811667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.366417 (E_RNA) where: Base-Base interactions energy: -449.443 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.192 local terms energy: -131.732017 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -590.210762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436670 (E_RNA) where: Base-Base interactions energy: -432.796 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.314 local terms energy: -160.431356 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -644.852000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.852000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.147391 (E_RNA) where: Base-Base interactions energy: -476.528 where: short stacking energy: -180.068 Base-Backbone interact. energy: -0.000 local terms energy: -168.619237 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -647.672802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.672802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.750464 (E_RNA) where: Base-Base interactions energy: -484.985 where: short stacking energy: -181.873 Base-Backbone interact. energy: -0.003 local terms energy: -162.763202 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.380 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: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -641.915748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.915748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.045351 (E_RNA) where: Base-Base interactions energy: -477.156 where: short stacking energy: -185.327 Base-Backbone interact. energy: -0.000 local terms energy: -164.889105 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -623.631905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.631905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.004629 (E_RNA) where: Base-Base interactions energy: -476.701 where: short stacking energy: -183.895 Base-Backbone interact. energy: -0.217 local terms energy: -147.745348 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -626.118805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.118805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.352095 (E_RNA) where: Base-Base interactions energy: -470.452 where: short stacking energy: -183.630 Base-Backbone interact. energy: -0.672 local terms energy: -155.227959 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.827 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -613.440013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.875643 (E_RNA) where: Base-Base interactions energy: -472.879 where: short stacking energy: -177.047 Base-Backbone interact. energy: -0.000 local terms energy: -140.996302 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -608.841672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.841672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.179992 (E_RNA) where: Base-Base interactions energy: -457.057 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.239 local terms energy: -151.883964 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.605 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -607.674243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.674243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.787488 (E_RNA) where: Base-Base interactions energy: -457.227 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.000 local terms energy: -152.277645 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -589.469196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000138 (E_RNA) where: Base-Base interactions energy: -452.047 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.026 local terms energy: -137.927537 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -46.866 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -580.259717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094701 (E_RNA) where: Base-Base interactions energy: -450.261 where: short stacking energy: -175.530 Base-Backbone interact. energy: 2.089 local terms energy: -133.672918 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -649.912468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.912468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.970555 (E_RNA) where: Base-Base interactions energy: -484.812 where: short stacking energy: -185.092 Base-Backbone interact. energy: -0.290 local terms energy: -164.868387 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -638.214773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.214773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.533607 (E_RNA) where: Base-Base interactions energy: -484.936 where: short stacking energy: -186.239 Base-Backbone interact. energy: -0.002 local terms energy: -153.596056 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -621.719692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.719692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.980508 (E_RNA) where: Base-Base interactions energy: -470.791 where: short stacking energy: -178.637 Base-Backbone interact. energy: -0.280 local terms energy: -151.438694 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -634.959848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.959848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.173505 (E_RNA) where: Base-Base interactions energy: -481.152 where: short stacking energy: -186.200 Base-Backbone interact. energy: -0.003 local terms energy: -154.018404 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.704 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -621.564172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.564172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.848729 (E_RNA) where: Base-Base interactions energy: -473.977 where: short stacking energy: -177.210 Base-Backbone interact. energy: -0.000 local terms energy: -147.871733 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -626.709541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.709541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.820865 (E_RNA) where: Base-Base interactions energy: -465.249 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.001 local terms energy: -161.571000 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -610.282901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.282901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.371166 (E_RNA) where: Base-Base interactions energy: -464.712 where: short stacking energy: -176.836 Base-Backbone interact. energy: -0.042 local terms energy: -147.808950 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -613.836594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.836594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.088140 (E_RNA) where: Base-Base interactions energy: -461.841 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.125 local terms energy: -152.122044 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.970 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -592.382497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.382497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485578 (E_RNA) where: Base-Base interactions energy: -449.161 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.284 local terms energy: -143.040005 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -49.414 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -584.642775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852846 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.014 local terms energy: -149.686684 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -649.026549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.026549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.201559 (E_RNA) where: Base-Base interactions energy: -483.275 where: short stacking energy: -185.323 Base-Backbone interact. energy: -0.043 local terms energy: -165.883216 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.786 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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -638.708309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.708309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.852960 (E_RNA) where: Base-Base interactions energy: -475.046 where: short stacking energy: -184.329 Base-Backbone interact. energy: -0.015 local terms energy: -163.792270 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -630.859513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.859513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.134164 (E_RNA) where: Base-Base interactions energy: -485.708 where: short stacking energy: -184.315 Base-Backbone interact. energy: -0.004 local terms energy: -145.422938 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -628.758307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.758307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.196370 (E_RNA) where: Base-Base interactions energy: -472.154 where: short stacking energy: -181.876 Base-Backbone interact. energy: -0.002 local terms energy: -157.040003 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.531 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: 287 Temperature: 1.100000 Total energy: -631.255242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.255242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.429174 (E_RNA) where: Base-Base interactions energy: -480.244 where: short stacking energy: -189.679 Base-Backbone interact. energy: -0.000 local terms energy: -151.184736 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -616.073638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.073638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.322720 (E_RNA) where: Base-Base interactions energy: -458.392 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.015 local terms energy: -157.916376 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -599.905714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.905714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248914 (E_RNA) where: Base-Base interactions energy: -463.000 where: short stacking energy: -180.205 Base-Backbone interact. energy: -0.001 local terms energy: -138.002022 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -612.043365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.043365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418960 (E_RNA) where: Base-Base interactions energy: -455.281 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -157.136652 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -49.104 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: 287 Temperature: 1.300000 Total energy: -586.012459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.012459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.441808 (E_RNA) where: Base-Base interactions energy: -446.839 where: short stacking energy: -163.809 Base-Backbone interact. energy: 0.785 local terms energy: -140.387654 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -596.095667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.981559 (E_RNA) where: Base-Base interactions energy: -453.404 where: short stacking energy: -169.083 Base-Backbone interact. energy: 0.242 local terms energy: -143.819217 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -645.093869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.093869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.318032 (E_RNA) where: Base-Base interactions energy: -486.990 where: short stacking energy: -186.711 Base-Backbone interact. energy: -0.163 local terms energy: -158.165054 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -51.046 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -637.356834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.356834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.565048 (E_RNA) where: Base-Base interactions energy: -486.422 where: short stacking energy: -185.765 Base-Backbone interact. energy: -0.239 local terms energy: -150.903268 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -627.176005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.176005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.257604 (E_RNA) where: Base-Base interactions energy: -484.226 where: short stacking energy: -186.177 Base-Backbone interact. energy: -0.859 local terms energy: -142.173034 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -621.370627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.370627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.846052 (E_RNA) where: Base-Base interactions energy: -474.060 where: short stacking energy: -182.000 Base-Backbone interact. energy: -0.642 local terms energy: -147.144127 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -623.579836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.579836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.003063 (E_RNA) where: Base-Base interactions energy: -468.532 where: short stacking energy: -180.403 Base-Backbone interact. energy: -0.000 local terms energy: -155.470553 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -612.300294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.300294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.392729 (E_RNA) where: Base-Base interactions energy: -461.918 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.002 local terms energy: -150.512730 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -612.358607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.358607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.893403 (E_RNA) where: Base-Base interactions energy: -460.027 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.156 local terms energy: -152.709699 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.740 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -588.276788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.386940 (E_RNA) where: Base-Base interactions energy: -457.228 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.042 local terms energy: -131.382593 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -599.192728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614975 (E_RNA) where: Base-Base interactions energy: -452.233 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.004 local terms energy: -148.718519 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -587.351222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916945 (E_RNA) where: Base-Base interactions energy: -447.695 where: short stacking energy: -166.492 Base-Backbone interact. energy: 0.747 local terms energy: -140.968930 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -652.201876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.201876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.375721 (E_RNA) where: Base-Base interactions energy: -489.833 where: short stacking energy: -188.990 Base-Backbone interact. energy: -0.156 local terms energy: -162.386722 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -646.186097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.186097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.367082 (E_RNA) where: Base-Base interactions energy: -484.686 where: short stacking energy: -185.733 Base-Backbone interact. energy: -0.041 local terms energy: -161.640158 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.139 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: 289 Temperature: 1.000000 Total energy: -633.094792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.094792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.313545 (E_RNA) where: Base-Base interactions energy: -477.520 where: short stacking energy: -186.857 Base-Backbone interact. energy: -0.006 local terms energy: -155.787476 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -630.516234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.516234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.840974 (E_RNA) where: Base-Base interactions energy: -473.582 where: short stacking energy: -184.101 Base-Backbone interact. energy: -0.334 local terms energy: -156.924762 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -625.117858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.117858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.360007 (E_RNA) where: Base-Base interactions energy: -464.958 where: short stacking energy: -180.619 Base-Backbone interact. energy: -0.000 local terms energy: -160.401220 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.673 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -632.675426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.675426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.819806 (E_RNA) where: Base-Base interactions energy: -477.208 where: short stacking energy: -184.810 Base-Backbone interact. energy: -0.122 local terms energy: -155.489658 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.554 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -599.272344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.272344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747666 (E_RNA) where: Base-Base interactions energy: -452.044 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.002 local terms energy: -147.701462 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.327 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -595.551062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911712 (E_RNA) where: Base-Base interactions energy: -454.512 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.000 local terms energy: -141.399944 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -46.546 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: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -596.432153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.432153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.065366 (E_RNA) where: Base-Base interactions energy: -449.113 where: short stacking energy: -167.722 Base-Backbone interact. energy: 3.743 local terms energy: -152.129636 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -584.102673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.559021 (E_RNA) where: Base-Base interactions energy: -449.859 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.767 local terms energy: -133.933536 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -7.973 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -651.802270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.802270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.851011 (E_RNA) where: Base-Base interactions energy: -486.054 where: short stacking energy: -186.658 Base-Backbone interact. energy: -0.290 local terms energy: -165.507376 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.958 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -644.822417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.822417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.149695 (E_RNA) where: Base-Base interactions energy: -480.994 where: short stacking energy: -183.806 Base-Backbone interact. energy: -0.216 local terms energy: -164.466320 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -639.524103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.524103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.678620 (E_RNA) where: Base-Base interactions energy: -475.871 where: short stacking energy: -178.537 Base-Backbone interact. energy: -0.125 local terms energy: -163.682147 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.945 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -638.679792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.679792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.070410 (E_RNA) where: Base-Base interactions energy: -486.464 where: short stacking energy: -186.674 Base-Backbone interact. energy: -0.156 local terms energy: -152.450174 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -608.927034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.927034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.373570 (E_RNA) where: Base-Base interactions energy: -465.294 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.631 local terms energy: -143.447959 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -614.037837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.037837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.494195 (E_RNA) where: Base-Base interactions energy: -461.117 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.375497 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -612.235499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.235499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.947711 (E_RNA) where: Base-Base interactions energy: -459.087 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.238 local terms energy: -153.622690 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.942 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -610.970230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.970230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.146452 (E_RNA) where: Base-Base interactions energy: -468.826 where: short stacking energy: -177.859 Base-Backbone interact. energy: -0.161 local terms energy: -144.129442 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -595.068404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.068404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380552 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.013 local terms energy: -155.261284 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -598.414474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730411 (E_RNA) where: Base-Base interactions energy: -464.804 where: short stacking energy: -177.930 Base-Backbone interact. energy: -0.002 local terms energy: -133.924413 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -47.180 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -651.877350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.877350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.956944 (E_RNA) where: Base-Base interactions energy: -481.624 where: short stacking energy: -184.287 Base-Backbone interact. energy: -0.291 local terms energy: -170.041991 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -52.284 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -644.425645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.425645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.560485 (E_RNA) where: Base-Base interactions energy: -475.724 where: short stacking energy: -178.057 Base-Backbone interact. energy: -0.239 local terms energy: -168.597330 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.012 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -643.755451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.755451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.998080 (E_RNA) where: Base-Base interactions energy: -480.096 where: short stacking energy: -183.281 Base-Backbone interact. energy: -0.280 local terms energy: -163.622115 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -51.282 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -624.604834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.604834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.687450 (E_RNA) where: Base-Base interactions energy: -474.246 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.042 local terms energy: -150.400090 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.062 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -626.900119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.900119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.274392 (E_RNA) where: Base-Base interactions energy: -477.179 where: short stacking energy: -179.652 Base-Backbone interact. energy: -0.477 local terms energy: -149.619076 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -619.403074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.403074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.678999 (E_RNA) where: Base-Base interactions energy: -470.279 where: short stacking energy: -180.208 Base-Backbone interact. energy: -0.469 local terms energy: -148.931098 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.396 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -615.093427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.275132 (E_RNA) where: Base-Base interactions energy: -463.638 where: short stacking energy: -181.353 Base-Backbone interact. energy: -0.002 local terms energy: -151.634422 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -50.994 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -592.493627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716964 (E_RNA) where: Base-Base interactions energy: -455.243 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.005 local terms energy: -141.736143 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -598.494343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.494343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.055725 (E_RNA) where: Base-Base interactions energy: -457.133 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.001 local terms energy: -141.921227 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -596.995501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.995501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662708 (E_RNA) where: Base-Base interactions energy: -454.599 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.006 local terms energy: -143.058618 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -650.648290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.648290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.969138 (E_RNA) where: Base-Base interactions energy: -482.965 where: short stacking energy: -186.310 Base-Backbone interact. energy: -0.053 local terms energy: -167.951021 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -652.517065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.517065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.695118 (E_RNA) where: Base-Base interactions energy: -485.348 where: short stacking energy: -185.996 Base-Backbone interact. energy: -0.003 local terms energy: -167.344122 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -642.029524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.029524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.130338 (E_RNA) where: Base-Base interactions energy: -483.373 where: short stacking energy: -187.475 Base-Backbone interact. energy: -0.289 local terms energy: -158.467813 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -46.456 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: 292 Temperature: 1.050000 Total energy: -636.039317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.039317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.381072 (E_RNA) where: Base-Base interactions energy: -467.705 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.000 local terms energy: -168.675704 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.042 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -620.244815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.244815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.426799 (E_RNA) where: Base-Base interactions energy: -464.981 where: short stacking energy: -178.756 Base-Backbone interact. energy: -0.001 local terms energy: -155.445679 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -47.525 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -608.192249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.192249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896965 (E_RNA) where: Base-Base interactions energy: -456.073 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.238 local terms energy: -152.585441 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -620.344836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.344836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.782134 (E_RNA) where: Base-Base interactions energy: -463.746 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.043 local terms energy: -156.992838 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.129 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -590.860198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447722 (E_RNA) where: Base-Base interactions energy: -453.891 where: short stacking energy: -176.347 Base-Backbone interact. energy: 0.232 local terms energy: -143.199807 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -585.864538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.433987 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.003 local terms energy: -141.433571 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -50.261 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -580.287185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677644 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.168 local terms energy: -134.631685 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -45.341 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -655.206315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.206315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.585196 (E_RNA) where: Base-Base interactions energy: -490.344 where: short stacking energy: -186.423 Base-Backbone interact. energy: 1.377 local terms energy: -166.618390 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -645.021584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.021584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.213174 (E_RNA) where: Base-Base interactions energy: -480.286 where: short stacking energy: -184.151 Base-Backbone interact. energy: -0.043 local terms energy: -164.883879 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.501 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -638.644442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.644442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.024483 (E_RNA) where: Base-Base interactions energy: -483.849 where: short stacking energy: -185.697 Base-Backbone interact. energy: -0.238 local terms energy: -154.937509 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.311 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -640.305062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.305062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.490618 (E_RNA) where: Base-Base interactions energy: -488.241 where: short stacking energy: -184.593 Base-Backbone interact. energy: -0.041 local terms energy: -152.208732 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.396 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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -606.848341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.848341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.193752 (E_RNA) where: Base-Base interactions energy: -457.473 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.577 local terms energy: -149.144164 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.632 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -617.185360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.185360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.331494 (E_RNA) where: Base-Base interactions energy: -464.626 where: short stacking energy: -177.861 Base-Backbone interact. energy: -0.131 local terms energy: -153.217583 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -613.373954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.373954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798745 (E_RNA) where: Base-Base interactions energy: -463.138 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.003 local terms energy: -150.658303 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -46.592 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: 293 Temperature: 1.250000 Total energy: -597.239538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.541377 (E_RNA) where: Base-Base interactions energy: -451.956 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.157 local terms energy: -145.427800 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -48.117 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -591.413178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.413178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.525622 (E_RNA) where: Base-Base interactions energy: -448.970 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.004 local terms energy: -145.358671 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.807 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -574.107901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.107901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150867 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.210 local terms energy: -136.733419 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -648.261282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.261282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.479181 (E_RNA) where: Base-Base interactions energy: -481.893 where: short stacking energy: -185.489 Base-Backbone interact. energy: -0.002 local terms energy: -166.584983 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -646.737988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.737988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.809525 (E_RNA) where: Base-Base interactions energy: -485.628 where: short stacking energy: -187.040 Base-Backbone interact. energy: -0.001 local terms energy: -162.107946 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -642.320055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.320055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.700589 (E_RNA) where: Base-Base interactions energy: -475.372 where: short stacking energy: -182.122 Base-Backbone interact. energy: -0.002 local terms energy: -167.326510 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -633.666993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.666993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.946324 (E_RNA) where: Base-Base interactions energy: -476.654 where: short stacking energy: -178.107 Base-Backbone interact. energy: -0.001 local terms energy: -157.291449 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -619.678408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.678408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.826180 (E_RNA) where: Base-Base interactions energy: -471.876 where: short stacking energy: -181.833 Base-Backbone interact. energy: -0.164 local terms energy: -147.786105 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.309 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -625.431425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.431425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.778482 (E_RNA) where: Base-Base interactions energy: -475.936 where: short stacking energy: -187.516 Base-Backbone interact. energy: -0.002 local terms energy: -150.251492 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -609.574256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.574256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268456 (E_RNA) where: Base-Base interactions energy: -462.613 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.338 local terms energy: -147.317281 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -620.110009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.110009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.522436 (E_RNA) where: Base-Base interactions energy: -463.481 where: short stacking energy: -179.814 Base-Backbone interact. energy: -0.697 local terms energy: -156.345107 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -588.490083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.490083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.081936 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.005 local terms energy: -142.525574 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -46.602 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -577.035241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.035241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271447 (E_RNA) where: Base-Base interactions energy: -448.352 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.294 local terms energy: -133.602728 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -640.830068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.830068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.971253 (E_RNA) where: Base-Base interactions energy: -479.947 where: short stacking energy: -186.276 Base-Backbone interact. energy: 1.192 local terms energy: -162.216849 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -651.355799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.355799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.391985 (E_RNA) where: Base-Base interactions energy: -489.037 where: short stacking energy: -186.241 Base-Backbone interact. energy: -0.008 local terms energy: -162.346693 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -640.841740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.841740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.068729 (E_RNA) where: Base-Base interactions energy: -483.717 where: short stacking energy: -186.814 Base-Backbone interact. energy: -0.477 local terms energy: -156.875171 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.858 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -638.279883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.279883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.691276 (E_RNA) where: Base-Base interactions energy: -473.602 where: short stacking energy: -183.393 Base-Backbone interact. energy: -0.510 local terms energy: -164.579204 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.517 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: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -617.241154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.241154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.430571 (E_RNA) where: Base-Base interactions energy: -480.342 where: short stacking energy: -179.247 Base-Backbone interact. energy: -0.003 local terms energy: -137.085842 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -44.632 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: 295 Temperature: 1.150000 Total energy: -622.522905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.522905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.916535 (E_RNA) where: Base-Base interactions energy: -472.264 where: short stacking energy: -181.716 Base-Backbone interact. energy: -0.001 local terms energy: -151.664061 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -599.541331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.541331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045836 (E_RNA) where: Base-Base interactions energy: -456.798 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.019 local terms energy: -143.229188 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -592.602301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806701 (E_RNA) where: Base-Base interactions energy: -454.861 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.630 local terms energy: -137.315202 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -598.417360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.417360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705980 (E_RNA) where: Base-Base interactions energy: -453.865 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.152 local terms energy: -144.688645 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.000 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -584.077279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.571617 (E_RNA) where: Base-Base interactions energy: -444.150 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.006 local terms energy: -144.853552 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -655.992996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.992996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.117343 (E_RNA) where: Base-Base interactions energy: -491.205 where: short stacking energy: -186.206 Base-Backbone interact. energy: -0.001 local terms energy: -164.911358 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -632.960101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.960101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.155588 (E_RNA) where: Base-Base interactions energy: -478.457 where: short stacking energy: -181.029 Base-Backbone interact. energy: -0.240 local terms energy: -154.458563 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -47.464 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -645.224970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.224970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.488414 (E_RNA) where: Base-Base interactions energy: -485.855 where: short stacking energy: -184.281 Base-Backbone interact. energy: -0.001 local terms energy: -159.632380 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.944 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -632.304255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.304255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.841674 (E_RNA) where: Base-Base interactions energy: -470.499 where: short stacking energy: -182.528 Base-Backbone interact. energy: -0.002 local terms energy: -162.341349 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -615.903545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.903545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.443012 (E_RNA) where: Base-Base interactions energy: -460.777 where: short stacking energy: -175.646 Base-Backbone interact. energy: -0.001 local terms energy: -163.767171 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -617.088454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.088454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.250364 (E_RNA) where: Base-Base interactions energy: -462.260 where: short stacking energy: -178.394 Base-Backbone interact. energy: -0.294 local terms energy: -154.695734 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.919 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -605.220368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.220368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776761 (E_RNA) where: Base-Base interactions energy: -452.778 where: short stacking energy: -178.694 Base-Backbone interact. energy: -0.001 local terms energy: -153.251538 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -604.358913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.358913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.653617 (E_RNA) where: Base-Base interactions energy: -458.262 where: short stacking energy: -177.215 Base-Backbone interact. energy: -0.001 local terms energy: -146.834744 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -586.773721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201461 (E_RNA) where: Base-Base interactions energy: -451.961 where: short stacking energy: -171.368 Base-Backbone interact. energy: 0.146 local terms energy: -139.220788 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -580.858498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185067 (E_RNA) where: Base-Base interactions energy: -443.984 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.081 local terms energy: -137.120072 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -47.255 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -655.793675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.793675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.900825 (E_RNA) where: Base-Base interactions energy: -485.631 where: short stacking energy: -179.114 Base-Backbone interact. energy: -0.000 local terms energy: -170.270044 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -52.253 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -649.016849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.016849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.248869 (E_RNA) where: Base-Base interactions energy: -488.592 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.007 local terms energy: -160.650499 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -49.467 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -638.447860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.447860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.879688 (E_RNA) where: Base-Base interactions energy: -475.169 where: short stacking energy: -181.874 Base-Backbone interact. energy: -0.588 local terms energy: -163.122727 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.241 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -637.339654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.339654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.581030 (E_RNA) where: Base-Base interactions energy: -481.843 where: short stacking energy: -186.631 Base-Backbone interact. energy: -0.002 local terms energy: -156.989078 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -620.449153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.449153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.553392 (E_RNA) where: Base-Base interactions energy: -468.243 where: short stacking energy: -180.607 Base-Backbone interact. energy: -0.001 local terms energy: -152.309571 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.812 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -625.117054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.117054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.463804 (E_RNA) where: Base-Base interactions energy: -472.517 where: short stacking energy: -181.046 Base-Backbone interact. energy: -0.042 local terms energy: -153.948967 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -607.867937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.867937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.549846 (E_RNA) where: Base-Base interactions energy: -464.139 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.004 local terms energy: -144.406070 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -600.740654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.100958 (E_RNA) where: Base-Base interactions energy: -459.223 where: short stacking energy: -177.034 Base-Backbone interact. energy: -0.631 local terms energy: -141.246943 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -46.715 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -596.333023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.333023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.684692 (E_RNA) where: Base-Base interactions energy: -451.142 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.271 local terms energy: -147.099796 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -572.364414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674237 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.002 local terms energy: -128.848649 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -48.077 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -666.580185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.580185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.824370 (E_RNA) where: Base-Base interactions energy: -493.375 where: short stacking energy: -189.209 Base-Backbone interact. energy: -0.001 local terms energy: -173.447644 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -646.377965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.377965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.491619 (E_RNA) where: Base-Base interactions energy: -483.187 where: short stacking energy: -187.723 Base-Backbone interact. energy: -0.213 local terms energy: -163.091436 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -641.561029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.561029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.643288 (E_RNA) where: Base-Base interactions energy: -488.462 where: short stacking energy: -189.852 Base-Backbone interact. energy: -0.397 local terms energy: -154.310872 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -626.919396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.919396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.388002 (E_RNA) where: Base-Base interactions energy: -468.826 where: short stacking energy: -176.882 Base-Backbone interact. energy: -0.242 local terms energy: -158.319884 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.157 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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -636.304388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.304388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.431969 (E_RNA) where: Base-Base interactions energy: -476.106 where: short stacking energy: -182.509 Base-Backbone interact. energy: -0.640 local terms energy: -160.205466 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -617.179241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.179241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.988361 (E_RNA) where: Base-Base interactions energy: -460.790 where: short stacking energy: -180.753 Base-Backbone interact. energy: -0.175 local terms energy: -157.023967 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -599.284151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640992 (E_RNA) where: Base-Base interactions energy: -453.635 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.211 local terms energy: -147.785128 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -614.160318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.160318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.377542 (E_RNA) where: Base-Base interactions energy: -460.469 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.042 local terms energy: -153.866887 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -46.475 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -584.541358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041091 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.017 local terms energy: -143.614102 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -583.235703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758744 (E_RNA) where: Base-Base interactions energy: -454.855 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.313 local terms energy: -128.590098 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -652.382940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.382940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.795841 (E_RNA) where: Base-Base interactions energy: -482.111 where: short stacking energy: -186.673 Base-Backbone interact. energy: -0.003 local terms energy: -170.681649 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -643.680513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.680513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.011384 (E_RNA) where: Base-Base interactions energy: -480.342 where: short stacking energy: -182.289 Base-Backbone interact. energy: -0.812 local terms energy: -162.878227 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -641.867089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.867089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.914995 (E_RNA) where: Base-Base interactions energy: -480.929 where: short stacking energy: -180.165 Base-Backbone interact. energy: -0.004 local terms energy: -160.982065 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.183 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: 299 Temperature: 1.050000 Total energy: -625.045498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.045498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.434564 (E_RNA) where: Base-Base interactions energy: -470.156 where: short stacking energy: -177.902 Base-Backbone interact. energy: -0.320 local terms energy: -154.958215 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -626.320420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.320420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.520626 (E_RNA) where: Base-Base interactions energy: -466.205 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.001 local terms energy: -160.314007 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.830 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -628.607337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.607337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.810982 (E_RNA) where: Base-Base interactions energy: -481.610 where: short stacking energy: -185.434 Base-Backbone interact. energy: -0.001 local terms energy: -150.393150 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -606.181818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.181818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072629 (E_RNA) where: Base-Base interactions energy: -459.055 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.243 local terms energy: -147.775318 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -592.272389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618877 (E_RNA) where: Base-Base interactions energy: -445.418 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.001 local terms energy: -147.200021 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.249 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -600.123377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.123377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435156 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -179.252 Base-Backbone interact. energy: -0.004 local terms energy: -148.842563 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -49.221 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -566.733560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678930 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.004 local terms energy: -124.376725 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -44.316 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -651.175577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.175577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.262701 (E_RNA) where: Base-Base interactions energy: -487.659 where: short stacking energy: -183.845 Base-Backbone interact. energy: -0.238 local terms energy: -163.365216 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -643.554060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.554060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.818461 (E_RNA) where: Base-Base interactions energy: -483.425 where: short stacking energy: -183.272 Base-Backbone interact. energy: -0.044 local terms energy: -160.625143 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -633.846542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.846542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.057711 (E_RNA) where: Base-Base interactions energy: -480.326 where: short stacking energy: -183.963 Base-Backbone interact. energy: -0.041 local terms energy: -153.690114 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -628.232436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.232436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.412390 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -181.270 Base-Backbone interact. energy: -0.041 local terms energy: -152.131604 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -45.865 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -618.831688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.831688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.083101 (E_RNA) where: Base-Base interactions energy: -459.150 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.447 local terms energy: -159.485759 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -617.167541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.167541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.471642 (E_RNA) where: Base-Base interactions energy: -469.078 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.031 local terms energy: -150.986850 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -605.733875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.161455 (E_RNA) where: Base-Base interactions energy: -455.095 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.020 local terms energy: -151.046782 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.124 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: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -607.866577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.866577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.551925 (E_RNA) where: Base-Base interactions energy: -460.492 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.002 local terms energy: -148.057385 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.634 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -606.339730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.339730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.619284 (E_RNA) where: Base-Base interactions energy: -467.607 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.005 local terms energy: -139.007972 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.852 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -576.174862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.174862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525395 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.002 local terms energy: -132.439377 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -47.313 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -656.754089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.754089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.902734 (E_RNA) where: Base-Base interactions energy: -487.983 where: short stacking energy: -185.444 Base-Backbone interact. energy: -0.001 local terms energy: -168.918452 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -638.833361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.833361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.060626 (E_RNA) where: Base-Base interactions energy: -474.295 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.575 local terms energy: -164.190982 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -633.922273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.922273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.077876 (E_RNA) where: Base-Base interactions energy: -470.068 where: short stacking energy: -179.212 Base-Backbone interact. energy: -0.000 local terms energy: -165.483303 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -628.803730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.803730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.039954 (E_RNA) where: Base-Base interactions energy: -471.763 where: short stacking energy: -177.953 Base-Backbone interact. energy: -0.002 local terms energy: -157.274801 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.219 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: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -626.826558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.826558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.970420 (E_RNA) where: Base-Base interactions energy: -472.448 where: short stacking energy: -185.256 Base-Backbone interact. energy: -0.003 local terms energy: -154.558028 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -603.461047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.461047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079330 (E_RNA) where: Base-Base interactions energy: -452.946 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.002 local terms energy: -151.131080 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -604.502900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.629097 (E_RNA) where: Base-Base interactions energy: -455.321 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.006 local terms energy: -150.744537 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -605.289211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.702336 (E_RNA) where: Base-Base interactions energy: -453.109 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.436 local terms energy: -152.157874 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -47.989 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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -599.931750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.931750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.308050 (E_RNA) where: Base-Base interactions energy: -455.256 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.001 local terms energy: -145.050573 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -46.838 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: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -582.077302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465905 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.004 local terms energy: -133.000296 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -45.802 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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -648.026459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.026459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.399320 (E_RNA) where: Base-Base interactions energy: -485.953 where: short stacking energy: -182.086 Base-Backbone interact. energy: -0.332 local terms energy: -162.114396 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.435 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -650.665376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.665376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.682755 (E_RNA) where: Base-Base interactions energy: -487.186 where: short stacking energy: -189.514 Base-Backbone interact. energy: -0.115 local terms energy: -163.381769 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -642.529046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.529046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.761281 (E_RNA) where: Base-Base interactions energy: -474.294 where: short stacking energy: -177.735 Base-Backbone interact. energy: -0.000 local terms energy: -168.531002 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -643.213480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.213480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.343211 (E_RNA) where: Base-Base interactions energy: -477.029 where: short stacking energy: -183.934 Base-Backbone interact. energy: -0.000 local terms energy: -166.314048 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.383 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -628.725330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.725330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.963045 (E_RNA) where: Base-Base interactions energy: -475.343 where: short stacking energy: -179.285 Base-Backbone interact. energy: -0.271 local terms energy: -154.936044 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -620.913760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.913760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.543983 (E_RNA) where: Base-Base interactions energy: -460.812 where: short stacking energy: -176.698 Base-Backbone interact. energy: -0.001 local terms energy: -160.731076 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.015 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: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -609.742296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.742296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.824651 (E_RNA) where: Base-Base interactions energy: -453.111 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.158 local terms energy: -156.555677 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.772 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: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -606.478495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.624144 (E_RNA) where: Base-Base interactions energy: -465.305 where: short stacking energy: -175.215 Base-Backbone interact. energy: 0.665 local terms energy: -144.394393 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -602.230732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.230732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462426 (E_RNA) where: Base-Base interactions energy: -455.421 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.165 local terms energy: -146.876321 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -49.331 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -583.950262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523620 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.663 local terms energy: -152.016140 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -50.591 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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -639.440580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.440580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.564058 (E_RNA) where: Base-Base interactions energy: -480.917 where: short stacking energy: -184.766 Base-Backbone interact. energy: -0.001 local terms energy: -158.646176 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -645.930217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.930217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.239534 (E_RNA) where: Base-Base interactions energy: -486.605 where: short stacking energy: -188.002 Base-Backbone interact. energy: -0.122 local terms energy: -159.512798 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -49.925 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -642.221060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.221060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.322889 (E_RNA) where: Base-Base interactions energy: -489.758 where: short stacking energy: -188.979 Base-Backbone interact. energy: -0.000 local terms energy: -152.564356 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -52.896 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: 303 Temperature: 1.050000 Total energy: -626.974433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.974433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.536843 (E_RNA) where: Base-Base interactions energy: -473.614 where: short stacking energy: -180.092 Base-Backbone interact. energy: -0.001 local terms energy: -153.921294 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -48.935 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -622.084135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.084135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.338168 (E_RNA) where: Base-Base interactions energy: -467.780 where: short stacking energy: -177.166 Base-Backbone interact. energy: -0.008 local terms energy: -154.550173 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.126 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -615.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.889983 (E_RNA) where: Base-Base interactions energy: -465.196 where: short stacking energy: -176.738 Base-Backbone interact. energy: -0.198 local terms energy: -150.496386 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -621.260867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.260867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.414297 (E_RNA) where: Base-Base interactions energy: -464.416 where: short stacking energy: -180.426 Base-Backbone interact. energy: -0.041 local terms energy: -156.957110 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.163 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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -604.408894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.408894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654682 (E_RNA) where: Base-Base interactions energy: -450.293 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.007 local terms energy: -154.354441 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -598.929873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.929873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106704 (E_RNA) where: Base-Base interactions energy: -455.078 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.166 local terms energy: -144.455925 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -585.189416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289657 (E_RNA) where: Base-Base interactions energy: -461.202 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.149 local terms energy: -123.938636 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -45.885 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -654.386712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.386712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.696828 (E_RNA) where: Base-Base interactions energy: -485.792 where: short stacking energy: -185.115 Base-Backbone interact. energy: -0.001 local terms energy: -169.266227 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.310 (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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -638.574661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.574661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.774052 (E_RNA) where: Base-Base interactions energy: -486.414 where: short stacking energy: -191.067 Base-Backbone interact. energy: -0.002 local terms energy: -152.357687 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -49.014 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -637.199478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.199478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.673801 (E_RNA) where: Base-Base interactions energy: -485.062 where: short stacking energy: -186.300 Base-Backbone interact. energy: -0.001 local terms energy: -152.610428 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -49.248 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -629.572509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.572509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.656072 (E_RNA) where: Base-Base interactions energy: -477.618 where: short stacking energy: -179.643 Base-Backbone interact. energy: -0.715 local terms energy: -151.323343 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -627.060692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.060692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.465123 (E_RNA) where: Base-Base interactions energy: -476.104 where: short stacking energy: -181.697 Base-Backbone interact. energy: -0.239 local terms energy: -151.959025 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -616.900232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.900232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.083454 (E_RNA) where: Base-Base interactions energy: -468.994 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.004 local terms energy: -148.085749 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.550 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -619.428153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.428153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.505715 (E_RNA) where: Base-Base interactions energy: -461.000 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.001 local terms energy: -158.504572 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -49.137 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -607.477671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.477671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.541369 (E_RNA) where: Base-Base interactions energy: -458.485 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.619 local terms energy: -148.437461 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -48.846 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -594.947107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.324984 (E_RNA) where: Base-Base interactions energy: -451.269 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.213 local terms energy: -144.594161 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -582.954766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.954766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.479666 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.282 local terms energy: -155.089456 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -650.719853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.719853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.903460 (E_RNA) where: Base-Base interactions energy: -482.343 where: short stacking energy: -184.954 Base-Backbone interact. energy: -0.042 local terms energy: -168.519025 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -654.109478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.109478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.302359 (E_RNA) where: Base-Base interactions energy: -488.857 where: short stacking energy: -186.154 Base-Backbone interact. energy: -0.573 local terms energy: -164.872086 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.960 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -640.571076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.571076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.793886 (E_RNA) where: Base-Base interactions energy: -470.927 where: short stacking energy: -181.849 Base-Backbone interact. energy: -0.280 local terms energy: -170.844699 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -626.906071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.906071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.001917 (E_RNA) where: Base-Base interactions energy: -474.352 where: short stacking energy: -185.592 Base-Backbone interact. energy: -0.001 local terms energy: -152.648382 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -622.499799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.499799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.699938 (E_RNA) where: Base-Base interactions energy: -462.269 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.001 local terms energy: -160.804952 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -617.592106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.592106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.099864 (E_RNA) where: Base-Base interactions energy: -468.305 where: short stacking energy: -178.342 Base-Backbone interact. energy: -0.645 local terms energy: -149.149806 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -620.287404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.287404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.837632 (E_RNA) where: Base-Base interactions energy: -464.899 where: short stacking energy: -178.951 Base-Backbone interact. energy: -0.000 local terms energy: -155.938458 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -607.486460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.766516 (E_RNA) where: Base-Base interactions energy: -461.499 where: short stacking energy: -175.021 Base-Backbone interact. energy: -0.171 local terms energy: -146.097199 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -596.107254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.107254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329337 (E_RNA) where: Base-Base interactions energy: -446.070 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.590 local terms energy: -149.981773 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -584.004667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.004667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610242 (E_RNA) where: Base-Base interactions energy: -452.720 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.004 local terms energy: -131.886541 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -46.547 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -649.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.592620 (E_RNA) where: Base-Base interactions energy: -478.771 where: short stacking energy: -183.779 Base-Backbone interact. energy: -0.042 local terms energy: -170.779378 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -647.134883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.134883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.404845 (E_RNA) where: Base-Base interactions energy: -483.457 where: short stacking energy: -183.771 Base-Backbone interact. energy: -0.518 local terms energy: -164.099555 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -631.447618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.447618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.662549 (E_RNA) where: Base-Base interactions energy: -468.435 where: short stacking energy: -177.005 Base-Backbone interact. energy: -0.252 local terms energy: -165.474495 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -637.213527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.213527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.275014 (E_RNA) where: Base-Base interactions energy: -481.367 where: short stacking energy: -184.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.906905 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -51.292 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -622.920703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.920703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.285534 (E_RNA) where: Base-Base interactions energy: -467.422 where: short stacking energy: -176.868 Base-Backbone interact. energy: -0.000 local terms energy: -155.862871 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -626.572014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.572014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.792434 (E_RNA) where: Base-Base interactions energy: -477.579 where: short stacking energy: -179.056 Base-Backbone interact. energy: -0.001 local terms energy: -150.000694 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -614.617110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.617110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.708032 (E_RNA) where: Base-Base interactions energy: -461.625 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.045 local terms energy: -153.964635 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -612.457114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.457114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.904663 (E_RNA) where: Base-Base interactions energy: -455.844 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.006 local terms energy: -157.054315 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.390 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -590.440943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.547026 (E_RNA) where: Base-Base interactions energy: -452.343 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.310 local terms energy: -137.894483 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -47.811 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -590.876091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.876091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049555 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.165 local terms energy: -141.528279 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -46.910 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -654.482949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.482949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.766533 (E_RNA) where: Base-Base interactions energy: -489.673 where: short stacking energy: -190.050 Base-Backbone interact. energy: -0.001 local terms energy: -165.190672 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -641.994071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.994071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.064611 (E_RNA) where: Base-Base interactions energy: -486.458 where: short stacking energy: -185.968 Base-Backbone interact. energy: -0.002 local terms energy: -155.604979 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.938 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -636.881636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.881636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.183286 (E_RNA) where: Base-Base interactions energy: -472.701 where: short stacking energy: -179.576 Base-Backbone interact. energy: -0.289 local terms energy: -164.193577 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -632.282001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.282001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.414543 (E_RNA) where: Base-Base interactions energy: -473.451 where: short stacking energy: -182.862 Base-Backbone interact. energy: -0.128 local terms energy: -158.835881 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -622.817232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.817232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.078662 (E_RNA) where: Base-Base interactions energy: -469.236 where: short stacking energy: -181.087 Base-Backbone interact. energy: -0.044 local terms energy: -153.798250 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -49.190 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: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -622.489383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.489383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.990751 (E_RNA) where: Base-Base interactions energy: -462.000 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.001 local terms energy: -160.989497 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.392 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -613.647981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.647981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.139207 (E_RNA) where: Base-Base interactions energy: -463.777 where: short stacking energy: -183.588 Base-Backbone interact. energy: -0.001 local terms energy: -151.170797 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -608.749157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496906 (E_RNA) where: Base-Base interactions energy: -457.727 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.213 local terms energy: -151.556521 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -588.010301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204647 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.006 local terms energy: -147.087447 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -45.378 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: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -589.591244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.591244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034902 (E_RNA) where: Base-Base interactions energy: -448.257 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.008 local terms energy: -141.769910 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -45.981 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -655.595264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.595264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.741784 (E_RNA) where: Base-Base interactions energy: -488.701 where: short stacking energy: -187.757 Base-Backbone interact. energy: -0.038 local terms energy: -167.040118 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -645.836864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.836864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.986907 (E_RNA) where: Base-Base interactions energy: -481.135 where: short stacking energy: -183.507 Base-Backbone interact. energy: -0.063 local terms energy: -164.788140 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.893 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -628.849476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.849476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.944308 (E_RNA) where: Base-Base interactions energy: -475.068 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.000 local terms energy: -153.875737 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -49.531 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -628.059099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.059099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.333141 (E_RNA) where: Base-Base interactions energy: -466.475 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.003 local terms energy: -161.854814 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -621.700265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.700265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.929039 (E_RNA) where: Base-Base interactions energy: -463.233 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.001 local terms energy: -158.694955 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -48.007 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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -616.321493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.321493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.432554 (E_RNA) where: Base-Base interactions energy: -470.935 where: short stacking energy: -177.005 Base-Backbone interact. energy: -0.296 local terms energy: -145.200643 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -617.249114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.249114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.295158 (E_RNA) where: Base-Base interactions energy: -480.680 where: short stacking energy: -176.520 Base-Backbone interact. energy: -0.122 local terms energy: -136.493400 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -46.600 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -609.914058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.152148 (E_RNA) where: Base-Base interactions energy: -467.185 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.001 local terms energy: -142.966478 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.408 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -593.080239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.080239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344370 (E_RNA) where: Base-Base interactions energy: -450.142 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.734 local terms energy: -142.467968 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.999 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: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -592.128428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321304 (E_RNA) where: Base-Base interactions energy: -454.223 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.161 local terms energy: -137.936510 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -46.953 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -649.949167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.949167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.066166 (E_RNA) where: Base-Base interactions energy: -484.130 where: short stacking energy: -184.373 Base-Backbone interact. energy: -0.051 local terms energy: -166.358760 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -641.806406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.806406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.234565 (E_RNA) where: Base-Base interactions energy: -480.225 where: short stacking energy: -185.255 Base-Backbone interact. energy: -0.170 local terms energy: -161.839785 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -644.530279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.530279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.594596 (E_RNA) where: Base-Base interactions energy: -476.707 where: short stacking energy: -178.525 Base-Backbone interact. energy: -0.292 local terms energy: -167.595586 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -50.195 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -634.476952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.476952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.794830 (E_RNA) where: Base-Base interactions energy: -476.373 where: short stacking energy: -188.084 Base-Backbone interact. energy: -0.002 local terms energy: -158.419974 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -52.590 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: 309 Temperature: 1.100000 Total energy: -630.984159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.984159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.419473 (E_RNA) where: Base-Base interactions energy: -471.606 where: short stacking energy: -186.654 Base-Backbone interact. energy: -0.489 local terms energy: -159.324330 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.313 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -631.310159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.310159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.568485 (E_RNA) where: Base-Base interactions energy: -472.845 where: short stacking energy: -181.476 Base-Backbone interact. energy: -0.001 local terms energy: -158.722966 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.694 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -600.838714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106564 (E_RNA) where: Base-Base interactions energy: -456.056 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.504048 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -601.914109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252918 (E_RNA) where: Base-Base interactions energy: -459.289 where: short stacking energy: -179.120 Base-Backbone interact. energy: -0.001 local terms energy: -142.962866 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -600.349779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.349779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.615849 (E_RNA) where: Base-Base interactions energy: -463.870 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.248 local terms energy: -136.497792 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -48.048 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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -599.745298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.147586 (E_RNA) where: Base-Base interactions energy: -454.363 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.157 local terms energy: -145.627671 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.164 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -656.506900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.506900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.703246 (E_RNA) where: Base-Base interactions energy: -486.598 where: short stacking energy: -183.501 Base-Backbone interact. energy: -0.004 local terms energy: -170.101209 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.379 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -650.626842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.626842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.742420 (E_RNA) where: Base-Base interactions energy: -489.105 where: short stacking energy: -185.799 Base-Backbone interact. energy: -0.000 local terms energy: -161.637269 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -637.610493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.610493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.993752 (E_RNA) where: Base-Base interactions energy: -471.523 where: short stacking energy: -180.884 Base-Backbone interact. energy: -0.001 local terms energy: -166.469936 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -52.203 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: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -635.176695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.176695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.357133 (E_RNA) where: Base-Base interactions energy: -476.476 where: short stacking energy: -185.631 Base-Backbone interact. energy: -0.044 local terms energy: -158.836920 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.292 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -631.082272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.082272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.271350 (E_RNA) where: Base-Base interactions energy: -460.728 where: short stacking energy: -174.721 Base-Backbone interact. energy: -0.211 local terms energy: -170.552663 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -618.253328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.253328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.752739 (E_RNA) where: Base-Base interactions energy: -465.871 where: short stacking energy: -175.497 Base-Backbone interact. energy: -1.374 local terms energy: -151.508528 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.428 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -599.297877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638971 (E_RNA) where: Base-Base interactions energy: -449.580 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.000 local terms energy: -151.663856 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -589.719016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.111013 (E_RNA) where: Base-Base interactions energy: -446.399 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.787 local terms energy: -142.924982 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -609.768610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.768610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.219136 (E_RNA) where: Base-Base interactions energy: -456.003 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.020 local terms energy: -154.196763 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -605.057380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.737985 (E_RNA) where: Base-Base interactions energy: -463.244 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.001 local terms energy: -142.783529 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.681 (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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -651.387077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.387077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.669992 (E_RNA) where: Base-Base interactions energy: -486.247 where: short stacking energy: -188.098 Base-Backbone interact. energy: -0.165 local terms energy: -165.257809 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -52.198 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -639.379504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.379504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.714500 (E_RNA) where: Base-Base interactions energy: -478.799 where: short stacking energy: -184.002 Base-Backbone interact. energy: -0.280 local terms energy: -160.635822 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -633.300727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.300727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.433953 (E_RNA) where: Base-Base interactions energy: -470.418 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.000 local terms energy: -163.015774 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.144 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: 311 Temperature: 1.050000 Total energy: -629.498415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.498415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.699737 (E_RNA) where: Base-Base interactions energy: -470.271 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.124 local terms energy: -159.304666 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.180 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -617.237647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.237647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.489073 (E_RNA) where: Base-Base interactions energy: -463.848 where: short stacking energy: -175.887 Base-Backbone interact. energy: -0.642 local terms energy: -153.157154 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -611.979337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.979337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.368074 (E_RNA) where: Base-Base interactions energy: -462.526 where: short stacking energy: -178.913 Base-Backbone interact. energy: -0.212 local terms energy: -150.728252 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -610.594877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.594877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.785357 (E_RNA) where: Base-Base interactions energy: -469.450 where: short stacking energy: -175.632 Base-Backbone interact. energy: -0.891 local terms energy: -140.444573 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.520 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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -606.520055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.520055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886013 (E_RNA) where: Base-Base interactions energy: -454.471 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.280 local terms energy: -152.134672 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.863 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -587.082398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.082398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853627 (E_RNA) where: Base-Base interactions energy: -443.441 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.290 local terms energy: -144.122629 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -48.964 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -593.661696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.661696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561292 (E_RNA) where: Base-Base interactions energy: -458.579 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.287 local terms energy: -135.695274 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -47.945 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -650.621223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.621223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.671615 (E_RNA) where: Base-Base interactions energy: -480.518 where: short stacking energy: -182.686 Base-Backbone interact. energy: -0.402 local terms energy: -169.750840 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -648.232267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.232267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.431844 (E_RNA) where: Base-Base interactions energy: -476.530 where: short stacking energy: -184.386 Base-Backbone interact. energy: -0.238 local terms energy: -171.663152 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.705 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -634.151221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.151221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.663306 (E_RNA) where: Base-Base interactions energy: -472.433 where: short stacking energy: -182.339 Base-Backbone interact. energy: -0.001 local terms energy: -162.229839 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -634.670127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.670127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.262020 (E_RNA) where: Base-Base interactions energy: -472.394 where: short stacking energy: -177.977 Base-Backbone interact. energy: -0.004 local terms energy: -162.864332 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -623.830020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.830020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.298261 (E_RNA) where: Base-Base interactions energy: -472.299 where: short stacking energy: -180.656 Base-Backbone interact. energy: -0.001 local terms energy: -151.998742 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.513 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -606.594129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.594129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.358279 (E_RNA) where: Base-Base interactions energy: -454.555 where: short stacking energy: -176.232 Base-Backbone interact. energy: -0.001 local terms energy: -153.224213 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -594.952046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.952046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203038 (E_RNA) where: Base-Base interactions energy: -456.611 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.034 local terms energy: -138.558430 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -599.014886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.165427 (E_RNA) where: Base-Base interactions energy: -455.735 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.001 local terms energy: -143.430066 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.636 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: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -596.464398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.464398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.841008 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.125 local terms energy: -151.925016 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -45.611 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: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -576.799846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272681 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.123 local terms energy: -132.189910 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -44.809 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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -654.458159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.458159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.664564 (E_RNA) where: Base-Base interactions energy: -485.902 where: short stacking energy: -184.317 Base-Backbone interact. energy: -0.211 local terms energy: -168.551464 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -641.513662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.513662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.634544 (E_RNA) where: Base-Base interactions energy: -480.354 where: short stacking energy: -187.578 Base-Backbone interact. energy: -0.043 local terms energy: -161.236982 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -639.562384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.562384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.745969 (E_RNA) where: Base-Base interactions energy: -476.794 where: short stacking energy: -182.097 Base-Backbone interact. energy: -0.003 local terms energy: -162.949499 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -633.805747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.805747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.908985 (E_RNA) where: Base-Base interactions energy: -474.275 where: short stacking energy: -180.387 Base-Backbone interact. energy: -0.017 local terms energy: -159.617556 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -631.984889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.984889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.137964 (E_RNA) where: Base-Base interactions energy: -465.928 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.014 local terms energy: -166.196034 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -607.500026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.500026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878240 (E_RNA) where: Base-Base interactions energy: -461.672 where: short stacking energy: -175.968 Base-Backbone interact. energy: -0.157 local terms energy: -146.048819 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -602.123608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.575550 (E_RNA) where: Base-Base interactions energy: -454.893 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.013 local terms energy: -147.743656 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -601.025626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317189 (E_RNA) where: Base-Base interactions energy: -467.039 where: short stacking energy: -180.451 Base-Backbone interact. energy: -0.078 local terms energy: -134.200404 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.896 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: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -581.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672559 (E_RNA) where: Base-Base interactions energy: -451.335 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.001 local terms energy: -132.556360 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -581.778908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.778908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018320 (E_RNA) where: Base-Base interactions energy: -445.867 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.333 local terms energy: -136.377140 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -642.901050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.901050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.261215 (E_RNA) where: Base-Base interactions energy: -480.462 where: short stacking energy: -186.237 Base-Backbone interact. energy: -0.166 local terms energy: -162.633675 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -644.077790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.077790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.418161 (E_RNA) where: Base-Base interactions energy: -482.438 where: short stacking energy: -185.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.978555 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -641.590614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.590614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.666078 (E_RNA) where: Base-Base interactions energy: -479.524 where: short stacking energy: -181.395 Base-Backbone interact. energy: -0.975 local terms energy: -161.167569 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -49.397 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -627.362130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.362130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.571852 (E_RNA) where: Base-Base interactions energy: -467.133 where: short stacking energy: -175.097 Base-Backbone interact. energy: -0.163 local terms energy: -160.276393 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.451 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -624.123283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.123283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.599569 (E_RNA) where: Base-Base interactions energy: -460.988 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.001 local terms energy: -163.610555 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -617.889339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.889339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.265616 (E_RNA) where: Base-Base interactions energy: -465.016 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.243 local terms energy: -153.006924 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -607.667384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.667384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.950653 (E_RNA) where: Base-Base interactions energy: -460.723 where: short stacking energy: -176.532 Base-Backbone interact. energy: 0.682 local terms energy: -147.908892 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -45.261 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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -599.240924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419285 (E_RNA) where: Base-Base interactions energy: -463.172 where: short stacking energy: -176.127 Base-Backbone interact. energy: -0.009 local terms energy: -138.187801 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -591.012338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467630 (E_RNA) where: Base-Base interactions energy: -449.359 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.001 local terms energy: -142.107712 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -48.254 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -596.925260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249498 (E_RNA) where: Base-Base interactions energy: -449.879 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.254 local terms energy: -148.598327 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -648.902578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.902578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.997740 (E_RNA) where: Base-Base interactions energy: -482.283 where: short stacking energy: -181.586 Base-Backbone interact. energy: -0.489 local terms energy: -166.225567 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.990 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -654.042768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.042768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.110997 (E_RNA) where: Base-Base interactions energy: -487.173 where: short stacking energy: -186.907 Base-Backbone interact. energy: -0.000 local terms energy: -166.937346 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -633.690456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.690456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.748450 (E_RNA) where: Base-Base interactions energy: -479.158 where: short stacking energy: -181.929 Base-Backbone interact. energy: -0.042 local terms energy: -154.548096 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -640.873166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.873166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.097326 (E_RNA) where: Base-Base interactions energy: -475.737 where: short stacking energy: -180.451 Base-Backbone interact. energy: -0.124 local terms energy: -165.236498 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -624.967644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.967644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.431427 (E_RNA) where: Base-Base interactions energy: -465.852 where: short stacking energy: -179.853 Base-Backbone interact. energy: -0.486 local terms energy: -159.093201 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.616 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: 315 Temperature: 1.150000 Total energy: -610.707228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.707228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923742 (E_RNA) where: Base-Base interactions energy: -466.673 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.577 local terms energy: -143.673730 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.518 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -601.598713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.598713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.721516 (E_RNA) where: Base-Base interactions energy: -462.002 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.045 local terms energy: -139.674532 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -48.988 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -599.208402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.330313 (E_RNA) where: Base-Base interactions energy: -458.660 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.520 local terms energy: -140.150140 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -47.461 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: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -592.601364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.601364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854589 (E_RNA) where: Base-Base interactions energy: -445.336 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.023 local terms energy: -149.781757 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -581.906604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.271176 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.158 local terms energy: -140.308676 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -657.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.307422 (E_RNA) where: Base-Base interactions energy: -491.288 where: short stacking energy: -187.168 Base-Backbone interact. energy: -0.217 local terms energy: -165.802021 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -51.052 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -644.416498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.416498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.469552 (E_RNA) where: Base-Base interactions energy: -482.107 where: short stacking energy: -184.147 Base-Backbone interact. energy: -0.124 local terms energy: -162.238459 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.434 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: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -638.520032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.520032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.692994 (E_RNA) where: Base-Base interactions energy: -475.827 where: short stacking energy: -182.535 Base-Backbone interact. energy: -0.910 local terms energy: -161.955927 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -638.954660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.954660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.119180 (E_RNA) where: Base-Base interactions energy: -476.119 where: short stacking energy: -179.806 Base-Backbone interact. energy: -0.041 local terms energy: -162.958998 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -49.593 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: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -639.243751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.243751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.463717 (E_RNA) where: Base-Base interactions energy: -479.741 where: short stacking energy: -184.327 Base-Backbone interact. energy: -0.046 local terms energy: -159.828752 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -619.002121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.002121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.186801 (E_RNA) where: Base-Base interactions energy: -465.233 where: short stacking energy: -176.278 Base-Backbone interact. energy: -0.280 local terms energy: -153.673905 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -613.294037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.294037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.712977 (E_RNA) where: Base-Base interactions energy: -455.331 where: short stacking energy: -177.476 Base-Backbone interact. energy: -0.002 local terms energy: -158.410436 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -604.825689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.825689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.159599 (E_RNA) where: Base-Base interactions energy: -465.207 where: short stacking energy: -177.588 Base-Backbone interact. energy: -0.014 local terms energy: -139.939203 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -593.675545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.675545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232018 (E_RNA) where: Base-Base interactions energy: -451.410 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.006 local terms energy: -143.783647 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -591.547305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827199 (E_RNA) where: Base-Base interactions energy: -439.003 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.279 local terms energy: -152.544711 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.957 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -656.873870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.873870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.085536 (E_RNA) where: Base-Base interactions energy: -491.676 where: short stacking energy: -189.191 Base-Backbone interact. energy: -0.001 local terms energy: -165.408592 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -649.202787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.202787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.401304 (E_RNA) where: Base-Base interactions energy: -486.633 where: short stacking energy: -182.466 Base-Backbone interact. energy: -0.001 local terms energy: -162.767180 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.616 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -631.807855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.807855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.940027 (E_RNA) where: Base-Base interactions energy: -479.342 where: short stacking energy: -181.822 Base-Backbone interact. energy: -0.077 local terms energy: -152.520984 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.351 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: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -636.203457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.203457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.645052 (E_RNA) where: Base-Base interactions energy: -469.397 where: short stacking energy: -181.613 Base-Backbone interact. energy: 0.663 local terms energy: -167.911332 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.580 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -626.321399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.321399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.575953 (E_RNA) where: Base-Base interactions energy: -464.078 where: short stacking energy: -177.345 Base-Backbone interact. energy: -0.239 local terms energy: -162.259635 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -618.637532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.637532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.946023 (E_RNA) where: Base-Base interactions energy: -458.097 where: short stacking energy: -177.126 Base-Backbone interact. energy: -0.044 local terms energy: -160.805395 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.138 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: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -606.150936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.150936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333675 (E_RNA) where: Base-Base interactions energy: -463.974 where: short stacking energy: -174.248 Base-Backbone interact. energy: -0.042 local terms energy: -143.464882 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -609.086430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290586 (E_RNA) where: Base-Base interactions energy: -459.575 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.171 local terms energy: -149.544830 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -49.775 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: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -588.909053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330769 (E_RNA) where: Base-Base interactions energy: -450.770 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.001 local terms energy: -143.270048 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -583.756502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.756502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243355 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.216 local terms energy: -137.628830 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -653.974432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.974432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.053983 (E_RNA) where: Base-Base interactions energy: -490.305 where: short stacking energy: -187.084 Base-Backbone interact. energy: -0.239 local terms energy: -163.510142 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -644.203984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.203984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.453218 (E_RNA) where: Base-Base interactions energy: -486.275 where: short stacking energy: -188.875 Base-Backbone interact. energy: -0.006 local terms energy: -158.171667 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -639.288203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.288203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.847719 (E_RNA) where: Base-Base interactions energy: -473.955 where: short stacking energy: -182.625 Base-Backbone interact. energy: -0.240 local terms energy: -165.653701 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -624.421910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.421910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.722756 (E_RNA) where: Base-Base interactions energy: -469.594 where: short stacking energy: -181.937 Base-Backbone interact. energy: -0.004 local terms energy: -155.124857 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -627.552048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.552048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.784268 (E_RNA) where: Base-Base interactions energy: -468.503 where: short stacking energy: -181.052 Base-Backbone interact. energy: -0.009 local terms energy: -159.272524 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.096 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -619.413075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.413075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.864371 (E_RNA) where: Base-Base interactions energy: -463.831 where: short stacking energy: -178.822 Base-Backbone interact. energy: -0.045 local terms energy: -155.988040 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -612.849170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.849170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.004050 (E_RNA) where: Base-Base interactions energy: -459.641 where: short stacking energy: -181.252 Base-Backbone interact. energy: -0.044 local terms energy: -153.319845 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -49.593 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: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -603.114331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.114331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318352 (E_RNA) where: Base-Base interactions energy: -451.735 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.518 local terms energy: -151.065579 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -47.651 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -578.663926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805126 (E_RNA) where: Base-Base interactions energy: -441.092 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.001 local terms energy: -137.711923 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -45.567 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: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -575.090129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703259 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.568 local terms energy: -141.622249 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -48.970 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -649.415738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.415738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.586782 (E_RNA) where: Base-Base interactions energy: -488.442 where: short stacking energy: -189.365 Base-Backbone interact. energy: -0.041 local terms energy: -161.103833 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -48.165 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -644.553685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.553685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.796087 (E_RNA) where: Base-Base interactions energy: -482.423 where: short stacking energy: -185.653 Base-Backbone interact. energy: -0.001 local terms energy: -162.372606 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.010 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: 319 Temperature: 1.000000 Total energy: -636.139920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.139920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.525828 (E_RNA) where: Base-Base interactions energy: -471.125 where: short stacking energy: -181.278 Base-Backbone interact. energy: -0.041 local terms energy: -165.360223 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -47.857 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -627.748614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.748614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.954993 (E_RNA) where: Base-Base interactions energy: -472.676 where: short stacking energy: -181.282 Base-Backbone interact. energy: -0.446 local terms energy: -154.832553 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -625.948516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.948516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.150212 (E_RNA) where: Base-Base interactions energy: -479.043 where: short stacking energy: -184.684 Base-Backbone interact. energy: -0.241 local terms energy: -146.865690 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -612.709444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.709444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.909723 (E_RNA) where: Base-Base interactions energy: -454.252 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.001 local terms energy: -158.657311 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -607.339998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.339998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.719551 (E_RNA) where: Base-Base interactions energy: -458.017 where: short stacking energy: -175.746 Base-Backbone interact. energy: -0.002 local terms energy: -149.700924 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -615.891385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.891385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.102007 (E_RNA) where: Base-Base interactions energy: -465.702 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.575 local terms energy: -149.825432 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -46.706 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -565.089805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.445759 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.009 local terms energy: -139.949299 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -43.747 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -573.957783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.172342 (E_RNA) where: Base-Base interactions energy: -447.834 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.399 local terms energy: -125.939182 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -48.918 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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -649.727880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.727880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.843251 (E_RNA) where: Base-Base interactions energy: -482.174 where: short stacking energy: -183.278 Base-Backbone interact. energy: -0.004 local terms energy: -168.011161 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.115 (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: 320 Temperature: 0.950000 Total energy: -645.640597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.640597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.865863 (E_RNA) where: Base-Base interactions energy: -483.335 where: short stacking energy: -183.253 Base-Backbone interact. energy: -0.069 local terms energy: -162.461861 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.647 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: 320 Temperature: 1.000000 Total energy: -642.694242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.694242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.969477 (E_RNA) where: Base-Base interactions energy: -491.010 where: short stacking energy: -187.137 Base-Backbone interact. energy: -0.084 local terms energy: -151.876106 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -639.624761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.624761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.880242 (E_RNA) where: Base-Base interactions energy: -479.152 where: short stacking energy: -182.791 Base-Backbone interact. energy: -0.042 local terms energy: -160.686758 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.745 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -629.870203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.870203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.257180 (E_RNA) where: Base-Base interactions energy: -475.695 where: short stacking energy: -182.554 Base-Backbone interact. energy: -0.001 local terms energy: -154.561634 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -622.754557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.754557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.310174 (E_RNA) where: Base-Base interactions energy: -465.528 where: short stacking energy: -179.531 Base-Backbone interact. energy: -0.575 local terms energy: -157.207565 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -51.266 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -618.443378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.443378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.552779 (E_RNA) where: Base-Base interactions energy: -463.848 where: short stacking energy: -178.771 Base-Backbone interact. energy: -0.001 local terms energy: -154.704383 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -48.620 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -597.348696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558906 (E_RNA) where: Base-Base interactions energy: -450.604 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.206 local terms energy: -146.781314 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -582.545762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.046727 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.002 local terms energy: -145.507944 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -44.987 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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -577.889696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.889696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580863 (E_RNA) where: Base-Base interactions energy: -445.101 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.877 local terms energy: -132.602775 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -46.828 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -648.651319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.651319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.063345 (E_RNA) where: Base-Base interactions energy: -482.241 where: short stacking energy: -183.239 Base-Backbone interact. energy: -0.001 local terms energy: -167.052818 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -651.375684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.375684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.598485 (E_RNA) where: Base-Base interactions energy: -479.086 where: short stacking energy: -184.520 Base-Backbone interact. energy: -0.002 local terms energy: -172.510728 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.867 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -637.461369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.461369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.573260 (E_RNA) where: Base-Base interactions energy: -470.097 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.491 local terms energy: -166.985173 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.286 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -633.071375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.071375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.555522 (E_RNA) where: Base-Base interactions energy: -467.147 where: short stacking energy: -180.946 Base-Backbone interact. energy: 1.873 local terms energy: -168.280781 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.659 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: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -624.512567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.512567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.791485 (E_RNA) where: Base-Base interactions energy: -471.501 where: short stacking energy: -179.011 Base-Backbone interact. energy: -0.042 local terms energy: -153.249133 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -618.058395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.058395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.331349 (E_RNA) where: Base-Base interactions energy: -467.698 where: short stacking energy: -177.757 Base-Backbone interact. energy: -0.041 local terms energy: -150.592319 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -609.302149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653950 (E_RNA) where: Base-Base interactions energy: -464.586 where: short stacking energy: -178.513 Base-Backbone interact. energy: -0.042 local terms energy: -145.026071 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.998 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -612.844536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.844536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.099729 (E_RNA) where: Base-Base interactions energy: -472.876 where: short stacking energy: -177.036 Base-Backbone interact. energy: -0.575 local terms energy: -141.293148 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -593.343148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939209 (E_RNA) where: Base-Base interactions energy: -447.066 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.023 local terms energy: -146.849453 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -45.592 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -565.082537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.082537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.826586 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.632 local terms energy: -133.845564 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -42.612 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -658.546094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.546094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.827903 (E_RNA) where: Base-Base interactions energy: -488.917 where: short stacking energy: -184.823 Base-Backbone interact. energy: -0.436 local terms energy: -169.475041 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -645.138566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.138566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.458558 (E_RNA) where: Base-Base interactions energy: -485.774 where: short stacking energy: -185.553 Base-Backbone interact. energy: -0.001 local terms energy: -159.683241 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -633.067605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.067605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.163798 (E_RNA) where: Base-Base interactions energy: -481.771 where: short stacking energy: -184.428 Base-Backbone interact. energy: -0.011 local terms energy: -151.381880 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.121 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -627.493378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.493378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.625570 (E_RNA) where: Base-Base interactions energy: -472.760 where: short stacking energy: -177.814 Base-Backbone interact. energy: -0.411 local terms energy: -154.454510 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -625.419338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.419338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.767097 (E_RNA) where: Base-Base interactions energy: -472.423 where: short stacking energy: -180.016 Base-Backbone interact. energy: -0.046 local terms energy: -153.298151 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -47.734 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: 322 Temperature: 1.150000 Total energy: -615.160649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.160649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.407729 (E_RNA) where: Base-Base interactions energy: -475.641 where: short stacking energy: -187.700 Base-Backbone interact. energy: -0.001 local terms energy: -141.080352 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -615.722759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.722759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.098884 (E_RNA) where: Base-Base interactions energy: -465.169 where: short stacking energy: -183.741 Base-Backbone interact. energy: -0.213 local terms energy: -151.584727 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -614.316548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.316548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.769737 (E_RNA) where: Base-Base interactions energy: -470.809 where: short stacking energy: -180.230 Base-Backbone interact. energy: -0.001 local terms energy: -143.960040 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -48.263 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -595.125116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896649 (E_RNA) where: Base-Base interactions energy: -456.546 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.518 local terms energy: -138.832168 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -567.298408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.298408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.087740 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.003 local terms energy: -139.228322 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -649.883220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.883220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.321282 (E_RNA) where: Base-Base interactions energy: -488.193 where: short stacking energy: -189.312 Base-Backbone interact. energy: -0.001 local terms energy: -162.127581 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -644.982857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.982857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.124471 (E_RNA) where: Base-Base interactions energy: -484.118 where: short stacking energy: -189.614 Base-Backbone interact. energy: -0.076 local terms energy: -160.930945 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -651.322934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.322934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.508970 (E_RNA) where: Base-Base interactions energy: -478.819 where: short stacking energy: -183.896 Base-Backbone interact. energy: -0.279 local terms energy: -172.411089 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -625.335496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.335496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.582504 (E_RNA) where: Base-Base interactions energy: -472.276 where: short stacking energy: -178.022 Base-Backbone interact. energy: -0.711 local terms energy: -152.596275 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -50.101 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -621.455688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.455688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.768227 (E_RNA) where: Base-Base interactions energy: -477.220 where: short stacking energy: -179.882 Base-Backbone interact. energy: -0.587 local terms energy: -143.961222 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -618.770929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.770929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.022139 (E_RNA) where: Base-Base interactions energy: -471.586 where: short stacking energy: -182.272 Base-Backbone interact. energy: -0.002 local terms energy: -147.827725 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -613.701840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.701840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.041137 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.239 local terms energy: -160.424887 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.046 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: 323 Temperature: 1.250000 Total energy: -600.679366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015235 (E_RNA) where: Base-Base interactions energy: -461.752 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.006 local terms energy: -139.257231 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -590.417529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464777 (E_RNA) where: Base-Base interactions energy: -455.914 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.005 local terms energy: -134.546105 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.649 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -558.403588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755651 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -164.687 Base-Backbone interact. energy: 0.350 local terms energy: -115.010352 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -647.893012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.893012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.108906 (E_RNA) where: Base-Base interactions energy: -481.790 where: short stacking energy: -179.088 Base-Backbone interact. energy: -0.246 local terms energy: -167.749526 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -649.869501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.869501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.905517 (E_RNA) where: Base-Base interactions energy: -490.954 where: short stacking energy: -187.592 Base-Backbone interact. energy: -0.281 local terms energy: -158.670774 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -645.013772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.013772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.251654 (E_RNA) where: Base-Base interactions energy: -474.919 where: short stacking energy: -182.333 Base-Backbone interact. energy: -0.001 local terms energy: -170.331204 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -632.852498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.852498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.160246 (E_RNA) where: Base-Base interactions energy: -471.698 where: short stacking energy: -181.743 Base-Backbone interact. energy: -0.000 local terms energy: -161.462336 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -620.235540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.235540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.517969 (E_RNA) where: Base-Base interactions energy: -477.093 where: short stacking energy: -184.726 Base-Backbone interact. energy: -0.002 local terms energy: -143.422971 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.793 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -623.751445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.751445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.315373 (E_RNA) where: Base-Base interactions energy: -465.827 where: short stacking energy: -180.447 Base-Backbone interact. energy: -0.318 local terms energy: -158.335244 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -617.883093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.883093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.141537 (E_RNA) where: Base-Base interactions energy: -460.761 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.765 local terms energy: -156.616275 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -45.319 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: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -608.506078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.176411 (E_RNA) where: Base-Base interactions energy: -460.038 where: short stacking energy: -178.278 Base-Backbone interact. energy: -0.000 local terms energy: -149.138330 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -563.653877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331229 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.025 local terms energy: -120.209732 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -596.794707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052948 (E_RNA) where: Base-Base interactions energy: -453.870 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.283 local terms energy: -142.900132 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -48.335 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -658.396194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.396194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.446199 (E_RNA) where: Base-Base interactions energy: -497.756 where: short stacking energy: -189.089 Base-Backbone interact. energy: -0.123 local terms energy: -160.567881 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.495 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: 325 Temperature: 0.950000 Total energy: -646.184604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.184604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.448821 (E_RNA) where: Base-Base interactions energy: -480.025 where: short stacking energy: -184.349 Base-Backbone interact. energy: -0.041 local terms energy: -166.382968 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.721 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -640.627120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.627120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.009326 (E_RNA) where: Base-Base interactions energy: -482.929 where: short stacking energy: -184.253 Base-Backbone interact. energy: -0.150 local terms energy: -157.930429 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -631.867711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.867711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.189754 (E_RNA) where: Base-Base interactions energy: -484.904 where: short stacking energy: -185.392 Base-Backbone interact. energy: -0.167 local terms energy: -147.118804 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.301 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -624.575688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.575688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.687146 (E_RNA) where: Base-Base interactions energy: -468.469 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.993 local terms energy: -155.225505 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.516 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: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -603.339124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.614175 (E_RNA) where: Base-Base interactions energy: -446.544 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.012 local terms energy: -157.057769 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.168 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -617.433888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.433888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.837931 (E_RNA) where: Base-Base interactions energy: -464.907 where: short stacking energy: -181.871 Base-Backbone interact. energy: -0.002 local terms energy: -152.929558 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -559.901392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442629 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.010 local terms energy: -128.350673 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -40.809 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: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -595.085623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370462 (E_RNA) where: Base-Base interactions energy: -450.410 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.001 local terms energy: -145.309839 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -580.639922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967788 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.082 local terms energy: -143.007976 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -48.803 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: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -654.183499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.183499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.743777 (E_RNA) where: Base-Base interactions energy: -481.037 where: short stacking energy: -182.464 Base-Backbone interact. energy: -0.529 local terms energy: -173.177412 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -648.830014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.830014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.044410 (E_RNA) where: Base-Base interactions energy: -487.896 where: short stacking energy: -184.550 Base-Backbone interact. energy: 0.159 local terms energy: -161.308062 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.324 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -628.653140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.653140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.914083 (E_RNA) where: Base-Base interactions energy: -478.821 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.001 local terms energy: -151.050246 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -624.360732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.360732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.446561 (E_RNA) where: Base-Base interactions energy: -471.454 where: short stacking energy: -180.012 Base-Backbone interact. energy: -0.001 local terms energy: -152.991274 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -611.571803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.571803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.797463 (E_RNA) where: Base-Base interactions energy: -469.318 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.157 local terms energy: -142.322533 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -46.583 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -619.767067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.767067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.899600 (E_RNA) where: Base-Base interactions energy: -468.009 where: short stacking energy: -177.906 Base-Backbone interact. energy: -0.001 local terms energy: -151.890326 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -49.899 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -564.955866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.955866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275589 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.044 local terms energy: -129.503795 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -606.181311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.181311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446178 (E_RNA) where: Base-Base interactions energy: -455.478 where: short stacking energy: -176.690 Base-Backbone interact. energy: -0.157 local terms energy: -150.811477 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -596.358656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.358656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.736005 (E_RNA) where: Base-Base interactions energy: -460.085 where: short stacking energy: -180.196 Base-Backbone interact. energy: -0.042 local terms energy: -136.609109 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -48.028 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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -592.131920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998173 (E_RNA) where: Base-Base interactions energy: -452.988 where: short stacking energy: -176.567 Base-Backbone interact. energy: 0.956 local terms energy: -140.966262 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -49.156 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: 327 Temperature: 0.900000 Total energy: -651.885983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.885983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.146009 (E_RNA) where: Base-Base interactions energy: -482.910 where: short stacking energy: -181.864 Base-Backbone interact. energy: -0.165 local terms energy: -169.071431 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -644.698695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.698695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.937074 (E_RNA) where: Base-Base interactions energy: -481.691 where: short stacking energy: -182.387 Base-Backbone interact. energy: -0.045 local terms energy: -163.201234 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -49.744 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: 327 Temperature: 1.000000 Total energy: -644.920170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.920170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.237356 (E_RNA) where: Base-Base interactions energy: -478.187 where: short stacking energy: -183.259 Base-Backbone interact. energy: -0.000 local terms energy: -170.284184 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -633.047891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.047891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.120674 (E_RNA) where: Base-Base interactions energy: -476.507 where: short stacking energy: -179.688 Base-Backbone interact. energy: -0.000 local terms energy: -156.613633 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -619.281074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.281074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.590591 (E_RNA) where: Base-Base interactions energy: -473.302 where: short stacking energy: -181.272 Base-Backbone interact. energy: -0.273 local terms energy: -146.015455 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -610.557438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.557438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011702 (E_RNA) where: Base-Base interactions energy: -469.526 where: short stacking energy: -178.786 Base-Backbone interact. energy: -0.001 local terms energy: -141.485166 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -559.511301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.511301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.248405 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.870 local terms energy: -127.603109 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -607.038685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.038685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442750 (E_RNA) where: Base-Base interactions energy: -457.972 where: short stacking energy: -177.323 Base-Backbone interact. energy: -0.001 local terms energy: -151.838858 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -605.871985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.871985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.179203 (E_RNA) where: Base-Base interactions energy: -455.089 where: short stacking energy: -180.711 Base-Backbone interact. energy: -0.007 local terms energy: -151.082745 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.666 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -580.705630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.705630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256357 (E_RNA) where: Base-Base interactions energy: -443.966 where: short stacking energy: -168.065 Base-Backbone interact. energy: 0.007 local terms energy: -137.296764 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -45.844 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: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -659.951691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.951691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.068485 (E_RNA) where: Base-Base interactions energy: -499.031 where: short stacking energy: -191.073 Base-Backbone interact. energy: -0.001 local terms energy: -161.037125 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -49.933 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -653.131667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.131667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.375773 (E_RNA) where: Base-Base interactions energy: -480.238 where: short stacking energy: -184.729 Base-Backbone interact. energy: -0.615 local terms energy: -172.522939 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -631.212470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.212470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.258830 (E_RNA) where: Base-Base interactions energy: -477.229 where: short stacking energy: -183.294 Base-Backbone interact. energy: -0.002 local terms energy: -154.027771 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -46.754 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -632.276975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.276975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.372142 (E_RNA) where: Base-Base interactions energy: -474.978 where: short stacking energy: -182.014 Base-Backbone interact. energy: -0.001 local terms energy: -157.813583 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -621.859425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.859425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.295980 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -183.072 Base-Backbone interact. energy: -0.054 local terms energy: -149.923164 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -611.516089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.516089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537154 (E_RNA) where: Base-Base interactions energy: -463.915 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.001 local terms energy: -147.620939 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.876 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -615.608225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.954739 (E_RNA) where: Base-Base interactions energy: -465.732 where: short stacking energy: -180.672 Base-Backbone interact. energy: -0.448 local terms energy: -149.774746 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -49.964 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -550.934428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.934428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070336 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.091 local terms energy: -118.056978 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -37.999 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -593.644707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.644707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.922449 (E_RNA) where: Base-Base interactions energy: -459.386 where: short stacking energy: -174.817 Base-Backbone interact. energy: 0.973 local terms energy: -135.508871 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -44.504 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -588.131471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.558055 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.056 local terms energy: -147.895632 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -49.546 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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -655.059662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.059662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.248058 (E_RNA) where: Base-Base interactions energy: -491.031 where: short stacking energy: -187.340 Base-Backbone interact. energy: -0.002 local terms energy: -164.214951 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.713 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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -654.741377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.741377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.067027 (E_RNA) where: Base-Base interactions energy: -483.153 where: short stacking energy: -183.975 Base-Backbone interact. energy: -0.124 local terms energy: -171.790646 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -634.310609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.310609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.538179 (E_RNA) where: Base-Base interactions energy: -474.014 where: short stacking energy: -181.393 Base-Backbone interact. energy: -0.280 local terms energy: -160.244124 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -627.345412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.345412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.495963 (E_RNA) where: Base-Base interactions energy: -474.905 where: short stacking energy: -184.456 Base-Backbone interact. energy: -0.003 local terms energy: -152.588309 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -619.504578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.504578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.833773 (E_RNA) where: Base-Base interactions energy: -461.940 where: short stacking energy: -179.372 Base-Backbone interact. energy: -0.281 local terms energy: -157.612637 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -616.181235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.181235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.458876 (E_RNA) where: Base-Base interactions energy: -461.830 where: short stacking energy: -180.828 Base-Backbone interact. energy: -0.122 local terms energy: -154.507190 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.695 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -613.937672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.937672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.760781 (E_RNA) where: Base-Base interactions energy: -464.023 where: short stacking energy: -184.185 Base-Backbone interact. energy: -0.156 local terms energy: -150.581756 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -588.920153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195511 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.046 local terms energy: -150.105605 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.778 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -551.063954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.063954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.622702 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.052 local terms energy: -126.236539 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -592.725612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.725612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.097695 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.121 local terms energy: -148.231532 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -47.143 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -647.908628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.908628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.164901 (E_RNA) where: Base-Base interactions energy: -486.170 where: short stacking energy: -185.455 Base-Backbone interact. energy: -0.157 local terms energy: -161.838110 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -647.135866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.135866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.438788 (E_RNA) where: Base-Base interactions energy: -492.833 where: short stacking energy: -187.794 Base-Backbone interact. energy: -0.004 local terms energy: -154.601705 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -633.039657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.039657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.219976 (E_RNA) where: Base-Base interactions energy: -478.989 where: short stacking energy: -179.936 Base-Backbone interact. energy: -0.623 local terms energy: -153.607989 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -629.116435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.116435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.290514 (E_RNA) where: Base-Base interactions energy: -482.606 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.166 local terms energy: -146.517685 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -625.725538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.725538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.876955 (E_RNA) where: Base-Base interactions energy: -475.278 where: short stacking energy: -184.145 Base-Backbone interact. energy: -0.830 local terms energy: -149.769253 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -608.630221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.630221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893131 (E_RNA) where: Base-Base interactions energy: -457.395 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -151.698877 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -605.228649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659798 (E_RNA) where: Base-Base interactions energy: -456.166 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.281 local terms energy: -149.212769 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -616.958206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.958206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.065955 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.000 local terms energy: -156.055681 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -601.791961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.022569 (E_RNA) where: Base-Base interactions energy: -461.915 where: short stacking energy: -173.843 Base-Backbone interact. energy: -0.130 local terms energy: -140.146546 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -539.308686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.308686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.716363 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.393 local terms energy: -133.689720 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -643.907544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.907544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.305846 (E_RNA) where: Base-Base interactions energy: -480.599 where: short stacking energy: -182.076 Base-Backbone interact. energy: -0.279 local terms energy: -163.783578 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -640.099461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.099461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.165771 (E_RNA) where: Base-Base interactions energy: -480.326 where: short stacking energy: -183.792 Base-Backbone interact. energy: -0.574 local terms energy: -159.265187 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.461 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -637.725241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.725241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.482257 (E_RNA) where: Base-Base interactions energy: -477.688 where: short stacking energy: -184.710 Base-Backbone interact. energy: -0.650 local terms energy: -160.573288 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.757 (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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -631.116638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.116638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.516011 (E_RNA) where: Base-Base interactions energy: -469.075 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.005 local terms energy: -163.229634 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -624.896180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.896180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.008016 (E_RNA) where: Base-Base interactions energy: -469.485 where: short stacking energy: -180.850 Base-Backbone interact. energy: -0.001 local terms energy: -155.521805 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.476 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -612.295164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.295164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.495129 (E_RNA) where: Base-Base interactions energy: -468.220 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.698 local terms energy: -143.577571 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -50.078 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: 331 Temperature: 1.200000 Total energy: -612.327176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.327176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560318 (E_RNA) where: Base-Base interactions energy: -451.654 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.003 local terms energy: -160.903052 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.307 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: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -608.083515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.344415 (E_RNA) where: Base-Base interactions energy: -464.037 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.054 local terms energy: -144.696167 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.261 (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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -596.358633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.358633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600606 (E_RNA) where: Base-Base interactions energy: -455.357 where: short stacking energy: -175.964 Base-Backbone interact. energy: -0.675 local terms energy: -140.568922 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -48.040 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -534.684553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.684553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.205973 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.036 local terms energy: -114.576076 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -36.139 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -652.672933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.672933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.817360 (E_RNA) where: Base-Base interactions energy: -487.975 where: short stacking energy: -187.764 Base-Backbone interact. energy: -0.178 local terms energy: -164.663734 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -646.167591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.167591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.237215 (E_RNA) where: Base-Base interactions energy: -480.676 where: short stacking energy: -184.797 Base-Backbone interact. energy: -0.198 local terms energy: -165.363586 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.106 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -635.912914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.912914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.484945 (E_RNA) where: Base-Base interactions energy: -475.503 where: short stacking energy: -182.809 Base-Backbone interact. energy: -0.575 local terms energy: -160.406923 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.616 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -622.801907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.801907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.933596 (E_RNA) where: Base-Base interactions energy: -470.545 where: short stacking energy: -181.520 Base-Backbone interact. energy: -0.862 local terms energy: -151.844195 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -631.216297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.216297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.528414 (E_RNA) where: Base-Base interactions energy: -476.564 where: short stacking energy: -183.759 Base-Backbone interact. energy: -0.360 local terms energy: -154.604011 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.200 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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -623.753930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.753930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.071088 (E_RNA) where: Base-Base interactions energy: -470.039 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.001 local terms energy: -154.030243 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.057 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -603.926181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.674649 (E_RNA) where: Base-Base interactions energy: -454.978 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.004 local terms energy: -149.692882 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -600.570348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.570348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.810163 (E_RNA) where: Base-Base interactions energy: -449.590 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.261 local terms energy: -150.958605 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.052 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: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -595.461681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.714026 (E_RNA) where: Base-Base interactions energy: -443.899 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.882 local terms energy: -150.932835 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -47.985 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: 332 Temperature: 1.350000 Total energy: -518.258346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.503515 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.307 local terms energy: -127.089744 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -654.378742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.378742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.616502 (E_RNA) where: Base-Base interactions energy: -487.692 where: short stacking energy: -186.865 Base-Backbone interact. energy: -0.000 local terms energy: -166.924600 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -644.317911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.317911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.757375 (E_RNA) where: Base-Base interactions energy: -478.501 where: short stacking energy: -187.547 Base-Backbone interact. energy: -0.001 local terms energy: -166.255906 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -639.466675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.466675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.665975 (E_RNA) where: Base-Base interactions energy: -476.905 where: short stacking energy: -182.868 Base-Backbone interact. energy: -0.157 local terms energy: -162.604439 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -52.376 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: 333 Temperature: 1.050000 Total energy: -631.190086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.190086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.310431 (E_RNA) where: Base-Base interactions energy: -482.009 where: short stacking energy: -183.142 Base-Backbone interact. energy: -0.013 local terms energy: -149.288272 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -51.046 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -624.961091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.961091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.325926 (E_RNA) where: Base-Base interactions energy: -469.723 where: short stacking energy: -177.477 Base-Backbone interact. energy: -0.446 local terms energy: -155.421181 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -633.349889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.349889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.764793 (E_RNA) where: Base-Base interactions energy: -471.298 where: short stacking energy: -179.703 Base-Backbone interact. energy: -0.125 local terms energy: -162.341468 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -617.600956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.600956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.798224 (E_RNA) where: Base-Base interactions energy: -473.561 where: short stacking energy: -180.417 Base-Backbone interact. energy: -0.431 local terms energy: -143.806791 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -601.992001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.992001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.409333 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.049 local terms energy: -154.039914 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.097 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -591.648436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739735 (E_RNA) where: Base-Base interactions energy: -454.356 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.006 local terms energy: -138.377929 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -516.400870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.988675 (E_RNA) where: Base-Base interactions energy: -406.812 where: short stacking energy: -152.371 Base-Backbone interact. energy: 0.281 local terms energy: -118.457505 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 8.588 (S_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: 334 Temperature: 0.900000 Total energy: -655.795650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.795650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.019938 (E_RNA) where: Base-Base interactions energy: -484.847 where: short stacking energy: -187.444 Base-Backbone interact. energy: -0.001 local terms energy: -171.172414 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.995 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -644.126614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.126614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.311489 (E_RNA) where: Base-Base interactions energy: -483.446 where: short stacking energy: -185.196 Base-Backbone interact. energy: -0.157 local terms energy: -160.709019 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -645.851616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.851616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.058680 (E_RNA) where: Base-Base interactions energy: -485.509 where: short stacking energy: -187.615 Base-Backbone interact. energy: -0.001 local terms energy: -160.547959 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -638.025424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.025424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.350324 (E_RNA) where: Base-Base interactions energy: -471.422 where: short stacking energy: -178.566 Base-Backbone interact. energy: -0.008 local terms energy: -166.920221 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -625.550668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.550668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.836474 (E_RNA) where: Base-Base interactions energy: -469.237 where: short stacking energy: -181.355 Base-Backbone interact. energy: 0.184 local terms energy: -156.783173 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -626.100698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.100698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.263952 (E_RNA) where: Base-Base interactions energy: -479.641 where: short stacking energy: -183.376 Base-Backbone interact. energy: 0.111 local terms energy: -146.739132 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -607.455774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.455774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.933276 (E_RNA) where: Base-Base interactions energy: -456.898 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.712 local terms energy: -150.323318 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -48.622 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -605.144570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.144570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.422209 (E_RNA) where: Base-Base interactions energy: -467.762 where: short stacking energy: -178.744 Base-Backbone interact. energy: -0.477 local terms energy: -137.183284 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -531.350496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.350496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.215166 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -150.857 Base-Backbone interact. energy: -1.461 local terms energy: -124.178024 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -571.109688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.109688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.611996 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.599 local terms energy: -134.230848 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -44.279 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -661.543229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.543229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.803922 (E_RNA) where: Base-Base interactions energy: -484.813 where: short stacking energy: -188.257 Base-Backbone interact. energy: -0.156 local terms energy: -176.834864 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -646.126880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.126880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.381171 (E_RNA) where: Base-Base interactions energy: -483.524 where: short stacking energy: -187.189 Base-Backbone interact. energy: -0.001 local terms energy: -162.886837 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -639.698293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.698293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.012186 (E_RNA) where: Base-Base interactions energy: -477.101 where: short stacking energy: -183.610 Base-Backbone interact. energy: -0.000 local terms energy: -163.032302 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -638.632118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.632118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.803480 (E_RNA) where: Base-Base interactions energy: -476.634 where: short stacking energy: -184.160 Base-Backbone interact. energy: -0.239 local terms energy: -161.929738 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -618.985604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.985604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.069427 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.004 local terms energy: -152.906310 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -49.173 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: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -621.528829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.528829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.701777 (E_RNA) where: Base-Base interactions energy: -469.148 where: short stacking energy: -180.996 Base-Backbone interact. energy: -0.239 local terms energy: -152.313792 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.389 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: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -601.455433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454569 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.005 local terms energy: -159.626192 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -603.037899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.037899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600885 (E_RNA) where: Base-Base interactions energy: -463.190 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.041 local terms energy: -140.370030 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -544.243764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.243764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754199 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.378 local terms energy: -126.873864 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -584.061959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578448 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.855 local terms energy: -140.975487 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -48.192 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -652.003763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.003763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.252507 (E_RNA) where: Base-Base interactions energy: -483.872 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.123 local terms energy: -168.258191 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -52.884 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -647.365093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.365093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.870587 (E_RNA) where: Base-Base interactions energy: -482.441 where: short stacking energy: -186.710 Base-Backbone interact. energy: -0.001 local terms energy: -165.870995 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -637.000053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.000053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.195462 (E_RNA) where: Base-Base interactions energy: -476.680 where: short stacking energy: -181.655 Base-Backbone interact. energy: -0.000 local terms energy: -160.514880 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -51.159 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -630.659957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.659957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.016738 (E_RNA) where: Base-Base interactions energy: -478.686 where: short stacking energy: -183.714 Base-Backbone interact. energy: -0.123 local terms energy: -152.208180 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -626.482633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.482633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.669856 (E_RNA) where: Base-Base interactions energy: -465.857 where: short stacking energy: -183.569 Base-Backbone interact. energy: -0.446 local terms energy: -160.366947 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.408 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: 336 Temperature: 1.150000 Total energy: -614.165682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.165682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.359141 (E_RNA) where: Base-Base interactions energy: -469.118 where: short stacking energy: -181.336 Base-Backbone interact. energy: -0.198 local terms energy: -145.043006 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -48.355 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -606.865576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.865576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.187031 (E_RNA) where: Base-Base interactions energy: -457.020 where: short stacking energy: -176.633 Base-Backbone interact. energy: 1.910 local terms energy: -152.077750 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -48.938 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: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -603.967476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386521 (E_RNA) where: Base-Base interactions energy: -453.873 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.000 local terms energy: -150.513114 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -592.949444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.784438 (E_RNA) where: Base-Base interactions energy: -453.257 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.294 local terms energy: -140.233404 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -535.904749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.904749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.509111 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -152.017 Base-Backbone interact. energy: 1.117 local terms energy: -112.264496 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -39.108 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -649.794447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.794447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.048759 (E_RNA) where: Base-Base interactions energy: -482.637 where: short stacking energy: -183.666 Base-Backbone interact. energy: -0.002 local terms energy: -167.409538 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.935 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -640.123466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.123466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.234029 (E_RNA) where: Base-Base interactions energy: -488.291 where: short stacking energy: -186.328 Base-Backbone interact. energy: -0.724 local terms energy: -151.659674 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -644.811396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.811396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.079073 (E_RNA) where: Base-Base interactions energy: -478.917 where: short stacking energy: -184.719 Base-Backbone interact. energy: -0.001 local terms energy: -166.162034 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -632.710845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.710845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.789610 (E_RNA) where: Base-Base interactions energy: -469.006 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.241 local terms energy: -163.542187 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -625.954008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.954008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.496536 (E_RNA) where: Base-Base interactions energy: -468.128 where: short stacking energy: -182.106 Base-Backbone interact. energy: -0.004 local terms energy: -158.363882 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.416 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -613.600692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.600692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.372626 (E_RNA) where: Base-Base interactions energy: -456.653 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.011 local terms energy: -157.708821 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -606.691361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.691361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.334103 (E_RNA) where: Base-Base interactions energy: -455.900 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.003 local terms energy: -151.430848 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -587.042669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336169 (E_RNA) where: Base-Base interactions energy: -447.150 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.044 local terms energy: -140.141555 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -48.806 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: 337 Temperature: 1.300000 Total energy: -587.888793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528159 (E_RNA) where: Base-Base interactions energy: -452.737 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.003 local terms energy: -135.787578 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -48.309 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -535.469449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.469449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090744 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.621 local terms energy: -122.595687 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -644.947021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.947021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.116726 (E_RNA) where: Base-Base interactions energy: -482.289 where: short stacking energy: -185.684 Base-Backbone interact. energy: -0.124 local terms energy: -162.703417 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -647.506367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.506367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.647282 (E_RNA) where: Base-Base interactions energy: -488.549 where: short stacking energy: -185.804 Base-Backbone interact. energy: -0.000 local terms energy: -159.097762 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.610 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -641.954185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.954185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.172905 (E_RNA) where: Base-Base interactions energy: -482.141 where: short stacking energy: -186.508 Base-Backbone interact. energy: -0.168 local terms energy: -159.863907 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -632.817635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.185491 (E_RNA) where: Base-Base interactions energy: -479.864 where: short stacking energy: -183.516 Base-Backbone interact. energy: -0.000 local terms energy: -153.320899 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -615.294791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.294791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.721083 (E_RNA) where: Base-Base interactions energy: -458.408 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.182 local terms energy: -157.130350 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -611.931168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.238882 (E_RNA) where: Base-Base interactions energy: -458.939 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.000 local terms energy: -153.299137 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -47.492 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: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -616.389982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.389982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.833844 (E_RNA) where: Base-Base interactions energy: -457.592 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.630 local terms energy: -158.611510 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.266 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -582.392381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521991 (E_RNA) where: Base-Base interactions energy: -451.819 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.159 local terms energy: -131.348815 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -605.829972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.034866 (E_RNA) where: Base-Base interactions energy: -459.945 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.007 local terms energy: -146.083205 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.466 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: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -536.641267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.641267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.820114 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.063 local terms energy: -126.925964 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -653.913171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.913171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.056414 (E_RNA) where: Base-Base interactions energy: -493.881 where: short stacking energy: -190.901 Base-Backbone interact. energy: -0.122 local terms energy: -160.052997 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -649.859289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.859289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.974530 (E_RNA) where: Base-Base interactions energy: -484.270 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.002 local terms energy: -165.702396 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -52.542 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -645.115732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.115732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.349382 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -185.537 Base-Backbone interact. energy: -0.156 local terms energy: -162.186322 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -49.188 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -634.091521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.091521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.625152 (E_RNA) where: Base-Base interactions energy: -469.287 where: short stacking energy: -180.203 Base-Backbone interact. energy: -0.156 local terms energy: -165.182486 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.619 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: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -628.330884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.330884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.590070 (E_RNA) where: Base-Base interactions energy: -469.110 where: short stacking energy: -177.119 Base-Backbone interact. energy: -0.000 local terms energy: -159.479818 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -48.713 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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -622.936352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.936352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.396306 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -184.328 Base-Backbone interact. energy: -0.004 local terms energy: -149.214924 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -610.862355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.862355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929805 (E_RNA) where: Base-Base interactions energy: -465.496 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.173 local terms energy: -145.260780 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -49.886 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -580.415517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781644 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.127 local terms energy: -135.018706 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -44.427 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -603.649250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.649250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.833526 (E_RNA) where: Base-Base interactions energy: -453.770 where: short stacking energy: -178.762 Base-Backbone interact. energy: -0.335 local terms energy: -150.728765 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -527.887895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.887895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.707169 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -148.237 Base-Backbone interact. energy: 1.350 local terms energy: -121.028689 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -39.606 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: 340 Temperature: 0.900000 Total energy: -645.453723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.453723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.528126 (E_RNA) where: Base-Base interactions energy: -489.800 where: short stacking energy: -182.800 Base-Backbone interact. energy: -0.698 local terms energy: -155.030690 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -48.047 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -647.629982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.629982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.956435 (E_RNA) where: Base-Base interactions energy: -486.022 where: short stacking energy: -187.130 Base-Backbone interact. energy: -0.001 local terms energy: -161.933877 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -634.833039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.833039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.155129 (E_RNA) where: Base-Base interactions energy: -468.649 where: short stacking energy: -176.411 Base-Backbone interact. energy: -0.002 local terms energy: -166.504079 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -626.991691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.991691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.272153 (E_RNA) where: Base-Base interactions energy: -473.615 where: short stacking energy: -178.916 Base-Backbone interact. energy: -0.005 local terms energy: -153.651877 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.658 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -629.250204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.250204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.660158 (E_RNA) where: Base-Base interactions energy: -477.376 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.004 local terms energy: -152.280578 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -621.623570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.623570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.922093 (E_RNA) where: Base-Base interactions energy: -466.121 where: short stacking energy: -179.654 Base-Backbone interact. energy: -0.004 local terms energy: -155.797260 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.704 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: 340 Temperature: 1.200000 Total energy: -610.282749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.282749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.581664 (E_RNA) where: Base-Base interactions energy: -467.662 where: short stacking energy: -175.410 Base-Backbone interact. energy: -0.042 local terms energy: -142.877565 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -571.199925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.199925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733427 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.001 local terms energy: -131.924755 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -546.119739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.119739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133610 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.361 local terms energy: -129.620711 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -583.564763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181110 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.632 local terms energy: -141.373968 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -641.420398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.420398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.683809 (E_RNA) where: Base-Base interactions energy: -486.315 where: short stacking energy: -184.358 Base-Backbone interact. energy: -0.015 local terms energy: -155.354353 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -639.781733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.781733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.970767 (E_RNA) where: Base-Base interactions energy: -474.724 where: short stacking energy: -179.386 Base-Backbone interact. energy: -0.000 local terms energy: -165.246663 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.505 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -642.608900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.608900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.690394 (E_RNA) where: Base-Base interactions energy: -486.798 where: short stacking energy: -187.992 Base-Backbone interact. energy: -0.211 local terms energy: -155.681591 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -628.084314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.084314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.281697 (E_RNA) where: Base-Base interactions energy: -474.603 where: short stacking energy: -183.936 Base-Backbone interact. energy: -0.731 local terms energy: -152.948296 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.350 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -620.561729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.561729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.786568 (E_RNA) where: Base-Base interactions energy: -464.812 where: short stacking energy: -175.779 Base-Backbone interact. energy: -0.122 local terms energy: -155.853075 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.742 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -623.020641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.020641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.187283 (E_RNA) where: Base-Base interactions energy: -470.509 where: short stacking energy: -182.747 Base-Backbone interact. energy: -0.001 local terms energy: -152.677423 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.908 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -603.312180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.312180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839640 (E_RNA) where: Base-Base interactions energy: -455.718 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.003 local terms energy: -148.119104 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -531.535709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.535709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.286416 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.623 local terms energy: -141.651007 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -579.971799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226408 (E_RNA) where: Base-Base interactions energy: -448.286 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.184 local terms energy: -131.756870 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -44.734 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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -588.009959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398588 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.001 local terms energy: -148.158612 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -656.574035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.574035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.960230 (E_RNA) where: Base-Base interactions energy: -489.129 where: short stacking energy: -188.363 Base-Backbone interact. energy: -0.762 local terms energy: -167.068859 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -52.958 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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -643.185592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.185592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.874930 (E_RNA) where: Base-Base interactions energy: -479.919 where: short stacking energy: -185.749 Base-Backbone interact. energy: -0.001 local terms energy: -163.954830 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.076 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -640.849261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.849261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.118702 (E_RNA) where: Base-Base interactions energy: -476.253 where: short stacking energy: -180.678 Base-Backbone interact. energy: -0.001 local terms energy: -165.373560 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -627.491729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.491729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809643 (E_RNA) where: Base-Base interactions energy: -478.863 where: short stacking energy: -186.730 Base-Backbone interact. energy: -0.213 local terms energy: -148.734154 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -51.251 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -630.678762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.678762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.011552 (E_RNA) where: Base-Base interactions energy: -472.921 where: short stacking energy: -182.086 Base-Backbone interact. energy: -0.004 local terms energy: -158.087149 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -623.593923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.593923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.929634 (E_RNA) where: Base-Base interactions energy: -474.841 where: short stacking energy: -180.808 Base-Backbone interact. energy: -0.289 local terms energy: -148.800170 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -610.525156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.525156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.696425 (E_RNA) where: Base-Base interactions energy: -458.879 where: short stacking energy: -178.310 Base-Backbone interact. energy: -0.001 local terms energy: -152.086165 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -530.049471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.049471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.448763 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -148.517 Base-Backbone interact. energy: -1.000 local terms energy: -124.141604 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -595.249426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898804 (E_RNA) where: Base-Base interactions energy: -454.131 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.143 local terms energy: -141.624654 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -47.873 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -580.568671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976427 (E_RNA) where: Base-Base interactions energy: -446.474 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.343 local terms energy: -134.159119 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -48.698 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -655.187138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.187138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.502712 (E_RNA) where: Base-Base interactions energy: -484.251 where: short stacking energy: -184.507 Base-Backbone interact. energy: -0.589 local terms energy: -170.662174 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -634.888765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.888765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.506182 (E_RNA) where: Base-Base interactions energy: -472.373 where: short stacking energy: -177.930 Base-Backbone interact. energy: -0.001 local terms energy: -163.132008 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -644.672252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.672252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.727991 (E_RNA) where: Base-Base interactions energy: -486.845 where: short stacking energy: -185.753 Base-Backbone interact. energy: -0.001 local terms energy: -159.111501 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -638.810334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.810334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.085905 (E_RNA) where: Base-Base interactions energy: -482.563 where: short stacking energy: -185.246 Base-Backbone interact. energy: -0.575 local terms energy: -155.947993 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -50.951 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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -621.387409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.387409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.729957 (E_RNA) where: Base-Base interactions energy: -467.967 where: short stacking energy: -182.307 Base-Backbone interact. energy: -0.004 local terms energy: -153.791254 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -626.106451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.106451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.782057 (E_RNA) where: Base-Base interactions energy: -467.374 where: short stacking energy: -179.054 Base-Backbone interact. energy: -0.041 local terms energy: -159.366560 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -47.591 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: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -614.030858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.030858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.210873 (E_RNA) where: Base-Base interactions energy: -475.738 where: short stacking energy: -180.604 Base-Backbone interact. energy: -0.001 local terms energy: -138.471879 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -50.417 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -610.406785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.406785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.600058 (E_RNA) where: Base-Base interactions energy: -460.294 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.476 local terms energy: -149.942947 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -526.239065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.239065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.489344 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -146.661 Base-Backbone interact. energy: 0.340 local terms energy: -123.000887 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -36.694 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: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -578.312227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814424 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -166.831 Base-Backbone interact. energy: 0.265 local terms energy: -142.507038 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -46.919 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: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -647.003595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.003595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.137903 (E_RNA) where: Base-Base interactions energy: -486.649 where: short stacking energy: -182.105 Base-Backbone interact. energy: -0.005 local terms energy: -160.483554 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.855 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -647.265888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.265888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.367890 (E_RNA) where: Base-Base interactions energy: -494.079 where: short stacking energy: -189.588 Base-Backbone interact. energy: -0.002 local terms energy: -153.286974 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -49.927 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: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -634.325241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.325241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.536012 (E_RNA) where: Base-Base interactions energy: -479.135 where: short stacking energy: -183.060 Base-Backbone interact. energy: -0.696 local terms energy: -154.704606 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -47.981 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: 344 Temperature: 1.050000 Total energy: -639.809199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.809199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.975059 (E_RNA) where: Base-Base interactions energy: -485.457 where: short stacking energy: -183.829 Base-Backbone interact. energy: -0.002 local terms energy: -154.530020 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -617.062454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.062454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.720580 (E_RNA) where: Base-Base interactions energy: -462.943 where: short stacking energy: -179.934 Base-Backbone interact. energy: -0.698 local terms energy: -154.080178 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.474 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -627.298511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.298511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.436030 (E_RNA) where: Base-Base interactions energy: -478.175 where: short stacking energy: -182.423 Base-Backbone interact. energy: -0.002 local terms energy: -149.259518 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -50.144 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -618.448589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.448589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.652316 (E_RNA) where: Base-Base interactions energy: -463.258 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.001 local terms energy: -155.392439 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.226 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -596.884999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064184 (E_RNA) where: Base-Base interactions energy: -454.200 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.283 local terms energy: -142.870659 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -585.608368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963647 (E_RNA) where: Base-Base interactions energy: -445.831 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.481 local terms energy: -139.651582 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -530.228081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.463988 (E_RNA) where: Base-Base interactions energy: -396.648 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.659 local terms energy: -135.475687 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -643.733097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.733097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.985009 (E_RNA) where: Base-Base interactions energy: -481.859 where: short stacking energy: -186.926 Base-Backbone interact. energy: -0.251 local terms energy: -161.875772 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -639.111004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.111004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.370918 (E_RNA) where: Base-Base interactions energy: -471.659 where: short stacking energy: -185.371 Base-Backbone interact. energy: -0.001 local terms energy: -167.711341 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -50.858 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: 345 Temperature: 1.000000 Total energy: -641.943710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.943710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.071227 (E_RNA) where: Base-Base interactions energy: -482.829 where: short stacking energy: -184.041 Base-Backbone interact. energy: -0.016 local terms energy: -159.226320 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.772 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -633.550214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.550214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.922592 (E_RNA) where: Base-Base interactions energy: -471.368 where: short stacking energy: -177.018 Base-Backbone interact. energy: -0.241 local terms energy: -162.544274 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -624.925173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.925173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.154159 (E_RNA) where: Base-Base interactions energy: -472.276 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.156 local terms energy: -154.384000 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -623.708351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.708351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.001331 (E_RNA) where: Base-Base interactions energy: -465.452 where: short stacking energy: -185.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.548272 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.319 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -616.341221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.341221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.600264 (E_RNA) where: Base-Base interactions energy: -460.120 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.000 local terms energy: -156.480433 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.861 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: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -596.514621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903983 (E_RNA) where: Base-Base interactions energy: -453.321 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.162 local terms energy: -143.421309 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -602.592332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.737893 (E_RNA) where: Base-Base interactions energy: -456.621 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.010 local terms energy: -146.491872 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.146 (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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -518.143933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.143933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.988645 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -147.682 Base-Backbone interact. energy: 0.222 local terms energy: -121.042902 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 2.845 (S_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: 346 Temperature: 0.900000 Total energy: -643.943858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.943858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.091820 (E_RNA) where: Base-Base interactions energy: -487.129 where: short stacking energy: -185.045 Base-Backbone interact. energy: -0.001 local terms energy: -156.962189 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.323 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -646.467529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.467529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.541312 (E_RNA) where: Base-Base interactions energy: -489.660 where: short stacking energy: -187.221 Base-Backbone interact. energy: -0.123 local terms energy: -156.759149 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.849 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -635.270174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.270174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.350516 (E_RNA) where: Base-Base interactions energy: -474.420 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.197 local terms energy: -160.733268 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -631.999523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.999523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.502529 (E_RNA) where: Base-Base interactions energy: -474.838 where: short stacking energy: -187.297 Base-Backbone interact. energy: -0.003 local terms energy: -157.661752 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -624.310325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.310325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.781061 (E_RNA) where: Base-Base interactions energy: -465.330 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.001 local terms energy: -159.449716 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -612.058559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.058559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.713829 (E_RNA) where: Base-Base interactions energy: -467.261 where: short stacking energy: -182.503 Base-Backbone interact. energy: -0.001 local terms energy: -145.591099 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -598.748866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.992543 (E_RNA) where: Base-Base interactions energy: -458.446 where: short stacking energy: -176.704 Base-Backbone interact. energy: -0.014 local terms energy: -140.922568 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -601.667301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.138731 (E_RNA) where: Base-Base interactions energy: -453.907 where: short stacking energy: -177.483 Base-Backbone interact. energy: -0.044 local terms energy: -148.187212 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -601.111948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941984 (E_RNA) where: Base-Base interactions energy: -453.192 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.710 local terms energy: -148.039455 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -497.957218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.957218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.547810 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -145.996 Base-Backbone interact. energy: 0.173 local terms energy: -107.614325 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 3.591 (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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -647.666742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.666742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.991301 (E_RNA) where: Base-Base interactions energy: -481.102 where: short stacking energy: -186.203 Base-Backbone interact. energy: -0.083 local terms energy: -166.806109 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -641.490955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.490955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.722733 (E_RNA) where: Base-Base interactions energy: -488.296 where: short stacking energy: -183.803 Base-Backbone interact. energy: -0.156 local terms energy: -154.103549 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -643.649828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.649828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.873473 (E_RNA) where: Base-Base interactions energy: -480.539 where: short stacking energy: -188.257 Base-Backbone interact. energy: -0.001 local terms energy: -163.333332 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.561 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -631.217514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.217514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.535395 (E_RNA) where: Base-Base interactions energy: -471.795 where: short stacking energy: -182.661 Base-Backbone interact. energy: -0.011 local terms energy: -159.729737 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -49.726 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -620.130866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.130866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.213821 (E_RNA) where: Base-Base interactions energy: -469.710 where: short stacking energy: -181.022 Base-Backbone interact. energy: -0.127 local terms energy: -150.376484 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.677 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -603.001546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.260953 (E_RNA) where: Base-Base interactions energy: -465.196 where: short stacking energy: -175.984 Base-Backbone interact. energy: -0.280 local terms energy: -138.448263 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -611.584099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.584099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.821079 (E_RNA) where: Base-Base interactions energy: -458.657 where: short stacking energy: -178.701 Base-Backbone interact. energy: -0.789 local terms energy: -154.835538 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -606.717575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.717575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850961 (E_RNA) where: Base-Base interactions energy: -463.572 where: short stacking energy: -172.720 Base-Backbone interact. energy: 2.803 local terms energy: -146.082504 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.729 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -599.627708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.627708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.749212 (E_RNA) where: Base-Base interactions energy: -463.858 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.006 local terms energy: -135.885931 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -48.313 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -500.625090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.625090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.899064 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.868 local terms energy: -122.343140 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 6.274 (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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -652.128382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.128382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.232758 (E_RNA) where: Base-Base interactions energy: -491.640 where: short stacking energy: -188.767 Base-Backbone interact. energy: -0.607 local terms energy: -160.765359 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -646.422756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.422756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.796456 (E_RNA) where: Base-Base interactions energy: -485.837 where: short stacking energy: -182.960 Base-Backbone interact. energy: 0.970 local terms energy: -161.929729 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.825 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -637.269161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.269161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.446139 (E_RNA) where: Base-Base interactions energy: -476.505 where: short stacking energy: -184.917 Base-Backbone interact. energy: -0.133 local terms energy: -160.808063 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.132 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -634.644154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.644154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.901279 (E_RNA) where: Base-Base interactions energy: -476.980 where: short stacking energy: -181.071 Base-Backbone interact. energy: -0.001 local terms energy: -157.920669 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -615.987450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.987450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.372218 (E_RNA) where: Base-Base interactions energy: -465.616 where: short stacking energy: -177.991 Base-Backbone interact. energy: -0.024 local terms energy: -150.863849 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -620.314436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.314436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.422132 (E_RNA) where: Base-Base interactions energy: -474.419 where: short stacking energy: -178.733 Base-Backbone interact. energy: -0.162 local terms energy: -145.841421 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -622.021139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.021139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.176438 (E_RNA) where: Base-Base interactions energy: -478.235 where: short stacking energy: -180.545 Base-Backbone interact. energy: -0.486 local terms energy: -144.664465 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -608.229919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469454 (E_RNA) where: Base-Base interactions energy: -465.525 where: short stacking energy: -175.558 Base-Backbone interact. energy: -0.123 local terms energy: -142.821648 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.635 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: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -599.062290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.272332 (E_RNA) where: Base-Base interactions energy: -449.558 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.000 local terms energy: -149.713396 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.504 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: 348 Temperature: 1.350000 Total energy: -509.788098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.788098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.596860 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -143.061 Base-Backbone interact. energy: -1.435 local terms energy: -120.310706 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -38.444 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -649.112392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.112392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.448976 (E_RNA) where: Base-Base interactions energy: -484.695 where: short stacking energy: -187.662 Base-Backbone interact. energy: -0.001 local terms energy: -164.880646 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -645.708784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.708784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.805592 (E_RNA) where: Base-Base interactions energy: -483.795 where: short stacking energy: -188.273 Base-Backbone interact. energy: -0.854 local terms energy: -161.156338 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.320 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -636.853871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.853871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.913992 (E_RNA) where: Base-Base interactions energy: -485.398 where: short stacking energy: -188.633 Base-Backbone interact. energy: -0.003 local terms energy: -151.512583 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -641.088847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.088847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.443027 (E_RNA) where: Base-Base interactions energy: -480.778 where: short stacking energy: -188.948 Base-Backbone interact. energy: -0.296 local terms energy: -160.368683 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.787 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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -625.777694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.777694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.866260 (E_RNA) where: Base-Base interactions energy: -468.143 where: short stacking energy: -178.697 Base-Backbone interact. energy: -0.238 local terms energy: -157.484687 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -630.750502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.750502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.028678 (E_RNA) where: Base-Base interactions energy: -473.849 where: short stacking energy: -183.294 Base-Backbone interact. energy: -0.008 local terms energy: -157.171584 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.230 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: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -601.023984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837079 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.001 local terms energy: -148.315892 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -596.032124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.032124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.489265 (E_RNA) where: Base-Base interactions energy: -464.080 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.122 local terms energy: -132.287109 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -48.141 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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -595.979385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367788 (E_RNA) where: Base-Base interactions energy: -457.626 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.282 local terms energy: -138.459404 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -49.637 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -507.543484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.543484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.469595 (E_RNA) where: Base-Base interactions energy: -392.752 where: short stacking energy: -145.665 Base-Backbone interact. energy: 0.122 local terms energy: -121.839220 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -649.373339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.373339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.844096 (E_RNA) where: Base-Base interactions energy: -481.297 where: short stacking energy: -187.604 Base-Backbone interact. energy: -0.001 local terms energy: -170.207276 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -646.843237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.843237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.118777 (E_RNA) where: Base-Base interactions energy: -485.836 where: short stacking energy: -189.790 Base-Backbone interact. energy: -0.000 local terms energy: -161.282285 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.221 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -639.758224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.758224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.859353 (E_RNA) where: Base-Base interactions energy: -482.026 where: short stacking energy: -177.779 Base-Backbone interact. energy: -0.045 local terms energy: -157.788510 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.426 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -627.732275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.732275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.823931 (E_RNA) where: Base-Base interactions energy: -475.907 where: short stacking energy: -183.007 Base-Backbone interact. energy: 0.057 local terms energy: -151.973321 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -629.138431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.138431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.250849 (E_RNA) where: Base-Base interactions energy: -475.814 where: short stacking energy: -181.050 Base-Backbone interact. energy: -0.001 local terms energy: -153.436535 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -52.334 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -610.917011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.917011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.209751 (E_RNA) where: Base-Base interactions energy: -458.738 where: short stacking energy: -174.882 Base-Backbone interact. energy: -0.241 local terms energy: -152.230834 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -50.034 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -605.343340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.343340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618714 (E_RNA) where: Base-Base interactions energy: -451.977 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.000 local terms energy: -153.640844 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.861 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: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -602.790525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223392 (E_RNA) where: Base-Base interactions energy: -458.750 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.156 local terms energy: -144.317471 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -47.714 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -597.052176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454909 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.590 local terms energy: -148.916314 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -527.603460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.603460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.400861 (E_RNA) where: Base-Base interactions energy: -412.578 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.433 local terms energy: -118.390408 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -646.080932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.080932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.661364 (E_RNA) where: Base-Base interactions energy: -476.216 where: short stacking energy: -185.179 Base-Backbone interact. energy: -0.001 local terms energy: -170.444504 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -50.241 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: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -651.106807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.106807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.456765 (E_RNA) where: Base-Base interactions energy: -488.794 where: short stacking energy: -185.343 Base-Backbone interact. energy: -0.122 local terms energy: -162.540710 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -640.482274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.482274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.695559 (E_RNA) where: Base-Base interactions energy: -477.858 where: short stacking energy: -183.355 Base-Backbone interact. energy: -0.001 local terms energy: -162.837057 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.914 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -649.033553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.033553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.108038 (E_RNA) where: Base-Base interactions energy: -479.074 where: short stacking energy: -177.634 Base-Backbone interact. energy: 1.138 local terms energy: -171.171818 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.639 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: 351 Temperature: 1.100000 Total energy: -617.171112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.171112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.606516 (E_RNA) where: Base-Base interactions energy: -462.788 where: short stacking energy: -180.184 Base-Backbone interact. energy: -0.002 local terms energy: -154.815872 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -606.569922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957320 (E_RNA) where: Base-Base interactions energy: -470.245 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.043 local terms energy: -136.668979 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -49.386 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: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -611.217723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.217723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509777 (E_RNA) where: Base-Base interactions energy: -456.917 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.042 local terms energy: -154.551069 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -48.983 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: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -605.359926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.359926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.758241 (E_RNA) where: Base-Base interactions energy: -465.313 where: short stacking energy: -182.184 Base-Backbone interact. energy: -0.239 local terms energy: -140.205450 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -47.740 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -601.292048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.479592 (E_RNA) where: Base-Base interactions energy: -452.800 where: short stacking energy: -179.078 Base-Backbone interact. energy: -0.004 local terms energy: -148.676054 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -47.555 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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -528.813793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.813793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.059151 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.322 local terms energy: -128.143723 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -654.539568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.539568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.728028 (E_RNA) where: Base-Base interactions energy: -485.725 where: short stacking energy: -187.587 Base-Backbone interact. energy: -0.001 local terms energy: -169.394609 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -651.173344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.173344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.583391 (E_RNA) where: Base-Base interactions energy: -482.719 where: short stacking energy: -182.803 Base-Backbone interact. energy: -0.000 local terms energy: -168.863826 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.248 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: 352 Temperature: 1.000000 Total energy: -641.685972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.685972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.815147 (E_RNA) where: Base-Base interactions energy: -478.017 where: short stacking energy: -182.545 Base-Backbone interact. energy: -0.278 local terms energy: -163.520838 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -634.542052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.542052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.692066 (E_RNA) where: Base-Base interactions energy: -480.637 where: short stacking energy: -180.315 Base-Backbone interact. energy: -0.002 local terms energy: -154.343379 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -614.722245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.722245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.856315 (E_RNA) where: Base-Base interactions energy: -467.075 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.003 local terms energy: -147.778189 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -619.428649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.428649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.484168 (E_RNA) where: Base-Base interactions energy: -465.376 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.127 local terms energy: -153.980958 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -51.221 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: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -613.414632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.414632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.515466 (E_RNA) where: Base-Base interactions energy: -461.150 where: short stacking energy: -178.708 Base-Backbone interact. energy: -0.156 local terms energy: -152.209721 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -603.571219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.571219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808215 (E_RNA) where: Base-Base interactions energy: -464.223 where: short stacking energy: -176.567 Base-Backbone interact. energy: -0.159 local terms energy: -139.426211 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.394 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -604.560925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929669 (E_RNA) where: Base-Base interactions energy: -450.343 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.226 local terms energy: -154.360178 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -50.406 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -503.650510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.650510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.459034 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -140.371 Base-Backbone interact. energy: 6.344 local terms energy: -126.325613 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -37.975 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: 353 Temperature: 0.900000 Total energy: -647.493576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.493576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.604483 (E_RNA) where: Base-Base interactions energy: -478.337 where: short stacking energy: -182.891 Base-Backbone interact. energy: -0.001 local terms energy: -169.266585 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -49.385 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -642.252260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.252260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.424349 (E_RNA) where: Base-Base interactions energy: -483.694 where: short stacking energy: -185.515 Base-Backbone interact. energy: -0.282 local terms energy: -158.448553 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -641.334478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.334478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.494576 (E_RNA) where: Base-Base interactions energy: -470.819 where: short stacking energy: -181.508 Base-Backbone interact. energy: -0.588 local terms energy: -170.087850 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.604 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -639.367687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.367687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.673730 (E_RNA) where: Base-Base interactions energy: -479.451 where: short stacking energy: -178.776 Base-Backbone interact. energy: -0.012 local terms energy: -160.210269 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -619.588171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.588171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.051802 (E_RNA) where: Base-Base interactions energy: -469.874 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.000 local terms energy: -150.177815 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.691 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -617.920663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.920663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.277362 (E_RNA) where: Base-Base interactions energy: -453.444 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.034 local terms energy: -164.799392 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.144 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: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -617.549980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.549980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.573474 (E_RNA) where: Base-Base interactions energy: -476.419 where: short stacking energy: -178.114 Base-Backbone interact. energy: -0.002 local terms energy: -141.152830 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -47.689 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -615.297280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.297280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.596071 (E_RNA) where: Base-Base interactions energy: -472.845 where: short stacking energy: -181.052 Base-Backbone interact. energy: -0.001 local terms energy: -142.750366 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -598.895722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.895722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109585 (E_RNA) where: Base-Base interactions energy: -454.002 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.575 local terms energy: -144.532787 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -46.689 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -517.283605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.814249 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -149.967 Base-Backbone interact. energy: 0.753 local terms energy: -131.676536 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -650.134215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.134215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.292601 (E_RNA) where: Base-Base interactions energy: -487.251 where: short stacking energy: -187.058 Base-Backbone interact. energy: -0.128 local terms energy: -162.914028 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -642.698811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.698811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.822105 (E_RNA) where: Base-Base interactions energy: -480.614 where: short stacking energy: -181.639 Base-Backbone interact. energy: -0.001 local terms energy: -162.206298 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -641.683305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.683305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.968578 (E_RNA) where: Base-Base interactions energy: -475.264 where: short stacking energy: -188.222 Base-Backbone interact. energy: -0.000 local terms energy: -166.704485 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -631.167596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.167596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.594495 (E_RNA) where: Base-Base interactions energy: -480.288 where: short stacking energy: -185.859 Base-Backbone interact. energy: -0.304 local terms energy: -151.002456 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.526 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: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -622.180327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.180327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.505134 (E_RNA) where: Base-Base interactions energy: -464.652 where: short stacking energy: -179.343 Base-Backbone interact. energy: -0.022 local terms energy: -157.831371 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.950 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -625.168383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.168383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.208751 (E_RNA) where: Base-Base interactions energy: -469.197 where: short stacking energy: -181.074 Base-Backbone interact. energy: -0.043 local terms energy: -155.968460 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -49.899 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -615.251855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.886155 (E_RNA) where: Base-Base interactions energy: -465.213 where: short stacking energy: -180.258 Base-Backbone interact. energy: -0.280 local terms energy: -150.393250 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -608.335013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.335013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.293043 (E_RNA) where: Base-Base interactions energy: -453.580 where: short stacking energy: -179.114 Base-Backbone interact. energy: -0.292 local terms energy: -155.421216 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -598.522512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.522512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401878 (E_RNA) where: Base-Base interactions energy: -444.838 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.000 local terms energy: -154.563513 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -533.538973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.538973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.060728 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -155.524 Base-Backbone interact. energy: 3.183 local terms energy: -120.949642 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -35.044 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: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -656.580642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.580642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.846519 (E_RNA) where: Base-Base interactions energy: -490.279 where: short stacking energy: -190.216 Base-Backbone interact. energy: -0.001 local terms energy: -166.566743 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.078 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -644.353629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.353629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.432871 (E_RNA) where: Base-Base interactions energy: -486.460 where: short stacking energy: -189.624 Base-Backbone interact. energy: -0.212 local terms energy: -157.761419 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.791 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: 355 Temperature: 1.000000 Total energy: -641.467645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.467645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.512908 (E_RNA) where: Base-Base interactions energy: -480.041 where: short stacking energy: -180.657 Base-Backbone interact. energy: -0.001 local terms energy: -161.470800 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -49.314 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: 355 Temperature: 1.050000 Total energy: -636.717061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.717061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.958425 (E_RNA) where: Base-Base interactions energy: -481.341 where: short stacking energy: -185.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.616402 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -49.007 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: 355 Temperature: 1.100000 Total energy: -630.780192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.780192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.914659 (E_RNA) where: Base-Base interactions energy: -476.309 where: short stacking energy: -180.182 Base-Backbone interact. energy: -0.001 local terms energy: -154.605068 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -606.469559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.469559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719639 (E_RNA) where: Base-Base interactions energy: -463.282 where: short stacking energy: -177.399 Base-Backbone interact. energy: -0.001 local terms energy: -143.435784 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -619.153482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.153482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.416687 (E_RNA) where: Base-Base interactions energy: -461.956 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.281 local terms energy: -157.178803 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -609.020314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.150636 (E_RNA) where: Base-Base interactions energy: -462.660 where: short stacking energy: -174.353 Base-Backbone interact. energy: -0.003 local terms energy: -146.488053 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.490 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -596.855742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983053 (E_RNA) where: Base-Base interactions energy: -450.883 where: short stacking energy: -171.912 Base-Backbone interact. energy: 0.644 local terms energy: -146.910218 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -524.061510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.061510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.107815 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.199 local terms energy: -118.058032 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -36.872 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: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -651.895668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.895668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.137821 (E_RNA) where: Base-Base interactions energy: -489.205 where: short stacking energy: -188.148 Base-Backbone interact. energy: -0.001 local terms energy: -162.931959 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.063 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: 356 Temperature: 0.950000 Total energy: -653.544738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.544738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.617153 (E_RNA) where: Base-Base interactions energy: -484.583 where: short stacking energy: -180.284 Base-Backbone interact. energy: -0.437 local terms energy: -168.597087 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -640.402794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.402794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.602880 (E_RNA) where: Base-Base interactions energy: -482.509 where: short stacking energy: -182.578 Base-Backbone interact. energy: -0.000 local terms energy: -158.093496 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -626.038861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.038861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.375072 (E_RNA) where: Base-Base interactions energy: -470.552 where: short stacking energy: -180.474 Base-Backbone interact. energy: -0.239 local terms energy: -155.584266 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -625.475110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.475110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.778923 (E_RNA) where: Base-Base interactions energy: -461.936 where: short stacking energy: -177.056 Base-Backbone interact. energy: -0.003 local terms energy: -163.840073 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.222 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: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -615.137038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.137038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.693532 (E_RNA) where: Base-Base interactions energy: -461.462 where: short stacking energy: -178.807 Base-Backbone interact. energy: -0.002 local terms energy: -154.229116 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -47.504 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: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -612.708381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.708381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.059663 (E_RNA) where: Base-Base interactions energy: -461.554 where: short stacking energy: -177.606 Base-Backbone interact. energy: -0.002 local terms energy: -151.504346 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.402 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -593.251005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.251005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.619624 (E_RNA) where: Base-Base interactions energy: -463.033 where: short stacking energy: -177.051 Base-Backbone interact. energy: -0.007 local terms energy: -130.579500 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -46.939 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -560.816457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428303 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -152.881 Base-Backbone interact. energy: 1.491 local terms energy: -139.704793 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -583.201150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357080 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.046 local terms energy: -135.442678 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -661.014510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.014510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.076994 (E_RNA) where: Base-Base interactions energy: -495.917 where: short stacking energy: -189.725 Base-Backbone interact. energy: -0.156 local terms energy: -165.004183 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -51.137 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -645.806406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.806406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.340567 (E_RNA) where: Base-Base interactions energy: -478.769 where: short stacking energy: -181.989 Base-Backbone interact. energy: -0.000 local terms energy: -168.980546 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -637.210114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.210114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.519467 (E_RNA) where: Base-Base interactions energy: -473.216 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.004 local terms energy: -164.299727 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -630.793080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.793080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.984085 (E_RNA) where: Base-Base interactions energy: -471.951 where: short stacking energy: -181.194 Base-Backbone interact. energy: -0.000 local terms energy: -159.032420 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -631.949580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.949580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.060140 (E_RNA) where: Base-Base interactions energy: -487.166 where: short stacking energy: -184.360 Base-Backbone interact. energy: -0.477 local terms energy: -144.417355 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -49.238 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -619.339030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.339030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.659688 (E_RNA) where: Base-Base interactions energy: -466.115 where: short stacking energy: -178.794 Base-Backbone interact. energy: -0.290 local terms energy: -153.254648 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -617.197351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.197351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.225884 (E_RNA) where: Base-Base interactions energy: -471.591 where: short stacking energy: -178.509 Base-Backbone interact. energy: -0.001 local terms energy: -145.633794 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.736 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -581.786399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313295 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.006 local terms energy: -142.289077 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -45.739 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: 357 Temperature: 1.300000 Total energy: -537.643955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.643955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.600070 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -150.117 Base-Backbone interact. energy: 0.216 local terms energy: -117.604534 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -582.401265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.401265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034093 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.183 local terms energy: -143.735209 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -655.274427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.274427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.605831 (E_RNA) where: Base-Base interactions energy: -487.735 where: short stacking energy: -186.544 Base-Backbone interact. energy: -0.001 local terms energy: -167.869357 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -642.241264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.241264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.455384 (E_RNA) where: Base-Base interactions energy: -477.389 where: short stacking energy: -186.556 Base-Backbone interact. energy: -0.001 local terms energy: -165.065422 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -642.460983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.460983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.793301 (E_RNA) where: Base-Base interactions energy: -476.327 where: short stacking energy: -180.573 Base-Backbone interact. energy: -0.000 local terms energy: -166.465907 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.846 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: 358 Temperature: 1.050000 Total energy: -639.045326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.045326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.232601 (E_RNA) where: Base-Base interactions energy: -477.563 where: short stacking energy: -183.759 Base-Backbone interact. energy: -0.001 local terms energy: -161.668493 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -622.064691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.064691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.339033 (E_RNA) where: Base-Base interactions energy: -471.155 where: short stacking energy: -178.324 Base-Backbone interact. energy: -0.006 local terms energy: -151.177677 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.824 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: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -621.647617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.647617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.130725 (E_RNA) where: Base-Base interactions energy: -466.576 where: short stacking energy: -184.716 Base-Backbone interact. energy: -0.048 local terms energy: -155.506490 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.614 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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -619.889291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.889291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.180555 (E_RNA) where: Base-Base interactions energy: -464.344 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.000 local terms energy: -155.835785 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -48.719 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -600.721306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358346 (E_RNA) where: Base-Base interactions energy: -453.206 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.004 local terms energy: -148.148417 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -50.803 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -599.315965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554001 (E_RNA) where: Base-Base interactions energy: -449.823 where: short stacking energy: -176.540 Base-Backbone interact. energy: -0.879 local terms energy: -149.641126 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -552.382632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.382632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876548 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -156.995 Base-Backbone interact. energy: 0.925 local terms energy: -142.023582 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -661.539068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.539068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.729294 (E_RNA) where: Base-Base interactions energy: -495.740 where: short stacking energy: -187.224 Base-Backbone interact. energy: -0.000 local terms energy: -165.989272 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -48.881 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -647.449409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.449409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.593132 (E_RNA) where: Base-Base interactions energy: -489.287 where: short stacking energy: -186.593 Base-Backbone interact. energy: -0.122 local terms energy: -158.184462 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -50.317 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: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -650.002845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.002845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.222890 (E_RNA) where: Base-Base interactions energy: -481.645 where: short stacking energy: -187.828 Base-Backbone interact. energy: -0.239 local terms energy: -169.406735 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -639.199288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.199288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.462220 (E_RNA) where: Base-Base interactions energy: -478.788 where: short stacking energy: -183.343 Base-Backbone interact. energy: -0.000 local terms energy: -160.673783 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -51.640 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -622.642688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.642688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.866446 (E_RNA) where: Base-Base interactions energy: -467.314 where: short stacking energy: -178.151 Base-Backbone interact. energy: -0.517 local terms energy: -155.035467 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.919 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -620.172041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.172041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.304910 (E_RNA) where: Base-Base interactions energy: -466.396 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.002 local terms energy: -153.906722 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.434 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -610.641201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.887517 (E_RNA) where: Base-Base interactions energy: -460.382 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.001 local terms energy: -150.504516 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.868 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -610.464639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.464639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.060097 (E_RNA) where: Base-Base interactions energy: -467.208 where: short stacking energy: -179.087 Base-Backbone interact. energy: -0.160 local terms energy: -144.065883 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -598.543378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.256102 (E_RNA) where: Base-Base interactions energy: -459.069 where: short stacking energy: -180.122 Base-Backbone interact. energy: 0.004 local terms energy: -140.190683 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -51.076 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -536.203913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.203913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.881331 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -151.201 Base-Backbone interact. energy: -1.332 local terms energy: -131.236821 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 2.677 (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: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -647.073797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.073797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.307107 (E_RNA) where: Base-Base interactions energy: -487.199 where: short stacking energy: -186.586 Base-Backbone interact. energy: -0.001 local terms energy: -160.107608 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -638.587885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.587885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.145825 (E_RNA) where: Base-Base interactions energy: -475.379 where: short stacking energy: -179.197 Base-Backbone interact. energy: 0.753 local terms energy: -164.518972 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -632.941820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.941820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.315113 (E_RNA) where: Base-Base interactions energy: -478.199 where: short stacking energy: -178.293 Base-Backbone interact. energy: -0.000 local terms energy: -155.116151 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -636.772370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.772370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.029646 (E_RNA) where: Base-Base interactions energy: -477.146 where: short stacking energy: -184.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.882335 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -626.318488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.318488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.834924 (E_RNA) where: Base-Base interactions energy: -469.644 where: short stacking energy: -181.681 Base-Backbone interact. energy: -0.654 local terms energy: -156.537317 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -51.321 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -602.945200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.469243 (E_RNA) where: Base-Base interactions energy: -458.451 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.001 local terms energy: -145.017240 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -615.168570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.168570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.314706 (E_RNA) where: Base-Base interactions energy: -466.298 where: short stacking energy: -177.256 Base-Backbone interact. energy: -0.870 local terms energy: -148.146062 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -600.825422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143761 (E_RNA) where: Base-Base interactions energy: -453.241 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.243 local terms energy: -147.659038 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -596.606826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804976 (E_RNA) where: Base-Base interactions energy: -443.955 where: short stacking energy: -170.204 Base-Backbone interact. energy: 0.116 local terms energy: -152.966852 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.137 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: 360 Temperature: 1.350000 Total energy: -524.196720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.196720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.748484 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -153.703 Base-Backbone interact. energy: 0.514 local terms energy: -112.132639 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.976 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -646.145919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.145919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.399082 (E_RNA) where: Base-Base interactions energy: -481.627 where: short stacking energy: -184.726 Base-Backbone interact. energy: -0.041 local terms energy: -164.730523 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -646.083519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.083519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.443524 (E_RNA) where: Base-Base interactions energy: -478.125 where: short stacking energy: -180.971 Base-Backbone interact. energy: -0.854 local terms energy: -167.465063 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -48.208 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: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -637.014976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.014976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.597981 (E_RNA) where: Base-Base interactions energy: -473.060 where: short stacking energy: -177.950 Base-Backbone interact. energy: 0.165 local terms energy: -164.702390 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -634.980917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.980917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.058795 (E_RNA) where: Base-Base interactions energy: -475.647 where: short stacking energy: -177.378 Base-Backbone interact. energy: -0.289 local terms energy: -159.123180 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -51.187 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -631.186508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.186508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.331466 (E_RNA) where: Base-Base interactions energy: -479.458 where: short stacking energy: -181.764 Base-Backbone interact. energy: -0.001 local terms energy: -151.872871 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -52.114 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: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -631.422733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.422733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.792970 (E_RNA) where: Base-Base interactions energy: -469.294 where: short stacking energy: -180.185 Base-Backbone interact. energy: -0.000 local terms energy: -162.499224 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -600.322711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.322711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623493 (E_RNA) where: Base-Base interactions energy: -458.239 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.001 local terms energy: -142.383816 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -49.115 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: 361 Temperature: 1.250000 Total energy: -609.490980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.490980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.965353 (E_RNA) where: Base-Base interactions energy: -454.706 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.042 local terms energy: -155.217455 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -49.217 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -592.546839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.546839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984847 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.358 local terms energy: -147.901699 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -46.660 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -532.675193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.675193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.404528 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.338 local terms energy: -132.887018 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -650.635964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.635964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.766211 (E_RNA) where: Base-Base interactions energy: -490.602 where: short stacking energy: -186.180 Base-Backbone interact. energy: -0.002 local terms energy: -160.162888 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.403 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -648.517129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.517129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.581946 (E_RNA) where: Base-Base interactions energy: -483.905 where: short stacking energy: -182.020 Base-Backbone interact. energy: -0.616 local terms energy: -164.060605 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.067 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -637.623923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.623923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.894412 (E_RNA) where: Base-Base interactions energy: -468.563 where: short stacking energy: -179.019 Base-Backbone interact. energy: -0.004 local terms energy: -169.327847 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.791 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -633.827092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.827092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.256658 (E_RNA) where: Base-Base interactions energy: -469.273 where: short stacking energy: -184.158 Base-Backbone interact. energy: -0.000 local terms energy: -164.983371 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -642.020998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.020998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.579079 (E_RNA) where: Base-Base interactions energy: -475.765 where: short stacking energy: -181.901 Base-Backbone interact. energy: -0.252 local terms energy: -166.561788 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -625.120338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.120338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.511005 (E_RNA) where: Base-Base interactions energy: -469.511 where: short stacking energy: -178.224 Base-Backbone interact. energy: -0.001 local terms energy: -156.403885 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -599.898487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999352 (E_RNA) where: Base-Base interactions energy: -461.849 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.042 local terms energy: -138.108493 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -607.017900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.412390 (E_RNA) where: Base-Base interactions energy: -458.841 where: short stacking energy: -175.033 Base-Backbone interact. energy: -0.175 local terms energy: -148.397189 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.526 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -596.520128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.195544 (E_RNA) where: Base-Base interactions energy: -452.226 where: short stacking energy: -175.399 Base-Backbone interact. energy: -0.051 local terms energy: -144.918602 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -496.603735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.603735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.418768 (E_RNA) where: Base-Base interactions energy: -381.167 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.074 local terms energy: -125.177646 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -652.597106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.597106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.094182 (E_RNA) where: Base-Base interactions energy: -487.847 where: short stacking energy: -186.038 Base-Backbone interact. energy: -0.043 local terms energy: -165.203992 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -639.203259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.203259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.357455 (E_RNA) where: Base-Base interactions energy: -475.663 where: short stacking energy: -185.725 Base-Backbone interact. energy: -0.125 local terms energy: -164.023472 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.154 (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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -642.649193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.649193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.991914 (E_RNA) where: Base-Base interactions energy: -479.024 where: short stacking energy: -179.966 Base-Backbone interact. energy: -0.211 local terms energy: -163.756540 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.854 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -639.484031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.484031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.938247 (E_RNA) where: Base-Base interactions energy: -483.419 where: short stacking energy: -179.783 Base-Backbone interact. energy: -0.000 local terms energy: -156.518879 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -47.947 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -626.709581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.709581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.093246 (E_RNA) where: Base-Base interactions energy: -467.675 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.000 local terms energy: -159.418288 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -618.351321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.351321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.724348 (E_RNA) where: Base-Base interactions energy: -451.634 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.219 local terms energy: -166.871338 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -610.128114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.128114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.829212 (E_RNA) where: Base-Base interactions energy: -458.082 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.003 local terms energy: -152.743945 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -621.044517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.044517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.398604 (E_RNA) where: Base-Base interactions energy: -467.307 where: short stacking energy: -183.313 Base-Backbone interact. energy: -0.002 local terms energy: -154.089257 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.310 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -608.169968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439605 (E_RNA) where: Base-Base interactions energy: -465.333 where: short stacking energy: -174.415 Base-Backbone interact. energy: -0.032 local terms energy: -143.074980 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.663 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -541.229569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.229569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.356464 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.069 local terms energy: -125.712073 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -41.535 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -649.427818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.427818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.923998 (E_RNA) where: Base-Base interactions energy: -491.066 where: short stacking energy: -187.181 Base-Backbone interact. energy: -0.000 local terms energy: -160.648146 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -643.594539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.594539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.958372 (E_RNA) where: Base-Base interactions energy: -475.087 where: short stacking energy: -185.991 Base-Backbone interact. energy: -0.011 local terms energy: -168.859979 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -628.464121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.464121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.739878 (E_RNA) where: Base-Base interactions energy: -473.336 where: short stacking energy: -181.482 Base-Backbone interact. energy: -0.242 local terms energy: -155.161730 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -630.628739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.628739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.040340 (E_RNA) where: Base-Base interactions energy: -476.250 where: short stacking energy: -181.028 Base-Backbone interact. energy: -0.001 local terms energy: -154.789814 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -625.527911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.527911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.596166 (E_RNA) where: Base-Base interactions energy: -464.337 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.042 local terms energy: -161.217043 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -617.668306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.668306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.867504 (E_RNA) where: Base-Base interactions energy: -473.121 where: short stacking energy: -182.909 Base-Backbone interact. energy: -0.249 local terms energy: -144.497479 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -613.260369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.260369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.840392 (E_RNA) where: Base-Base interactions energy: -466.149 where: short stacking energy: -179.513 Base-Backbone interact. energy: -0.002 local terms energy: -147.689230 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.601 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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -612.617594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.617594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.183779 (E_RNA) where: Base-Base interactions energy: -456.240 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.290 local terms energy: -156.654136 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -589.336833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831999 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.001 local terms energy: -146.085846 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -556.628786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658711 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.004 local terms energy: -131.805361 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -652.812166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.812166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.893941 (E_RNA) where: Base-Base interactions energy: -490.319 where: short stacking energy: -185.099 Base-Backbone interact. energy: -0.001 local terms energy: -162.574610 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -649.594485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.594485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.798358 (E_RNA) where: Base-Base interactions energy: -476.258 where: short stacking energy: -181.444 Base-Backbone interact. energy: -0.001 local terms energy: -173.739083 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.204 (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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -639.074228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.074228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.139071 (E_RNA) where: Base-Base interactions energy: -479.401 where: short stacking energy: -183.184 Base-Backbone interact. energy: -0.001 local terms energy: -159.737425 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.176 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -638.542993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.542993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.793227 (E_RNA) where: Base-Base interactions energy: -480.936 where: short stacking energy: -184.469 Base-Backbone interact. energy: -0.283 local terms energy: -157.574482 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -47.797 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -615.889366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.889366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.970126 (E_RNA) where: Base-Base interactions energy: -467.056 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.000 local terms energy: -148.913800 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -46.874 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -629.807228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.807228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.022428 (E_RNA) where: Base-Base interactions energy: -465.639 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.000 local terms energy: -164.383193 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.574 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -607.911252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.911252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.252176 (E_RNA) where: Base-Base interactions energy: -465.262 where: short stacking energy: -179.536 Base-Backbone interact. energy: -0.240 local terms energy: -142.750582 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -606.511742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.511742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.020716 (E_RNA) where: Base-Base interactions energy: -449.223 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.815 local terms energy: -156.983371 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -49.000 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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -594.297329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866412 (E_RNA) where: Base-Base interactions energy: -461.803 where: short stacking energy: -179.778 Base-Backbone interact. energy: -0.240 local terms energy: -132.823073 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -46.223 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -551.567148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.567148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.167065 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.012 local terms energy: -133.894399 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -658.304012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.304012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.365368 (E_RNA) where: Base-Base interactions energy: -482.844 where: short stacking energy: -183.873 Base-Backbone interact. energy: -0.001 local terms energy: -175.520979 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.434 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -643.936624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.936624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.268594 (E_RNA) where: Base-Base interactions energy: -472.138 where: short stacking energy: -182.372 Base-Backbone interact. energy: -0.217 local terms energy: -171.913807 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -643.788064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.788064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.922835 (E_RNA) where: Base-Base interactions energy: -481.644 where: short stacking energy: -185.017 Base-Backbone interact. energy: -0.001 local terms energy: -162.277922 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.813 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -632.251537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.251537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.329046 (E_RNA) where: Base-Base interactions energy: -470.328 where: short stacking energy: -179.739 Base-Backbone interact. energy: -0.001 local terms energy: -162.000356 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.560 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -618.557572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.557572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.944533 (E_RNA) where: Base-Base interactions energy: -456.451 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.527 local terms energy: -161.966242 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -609.843613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.843613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.134370 (E_RNA) where: Base-Base interactions energy: -460.386 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.004 local terms energy: -149.744416 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -608.654061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.654061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.993049 (E_RNA) where: Base-Base interactions energy: -460.657 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.286 local terms energy: -148.050151 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -48.402 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -598.971224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.971224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125749 (E_RNA) where: Base-Base interactions energy: -461.643 where: short stacking energy: -178.621 Base-Backbone interact. energy: -0.027 local terms energy: -137.455670 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -46.234 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: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -580.064368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541283 (E_RNA) where: Base-Base interactions energy: -444.994 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.007 local terms energy: -137.668249 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -591.098528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240089 (E_RNA) where: Base-Base interactions energy: -450.260 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.158 local terms energy: -140.822280 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -45.545 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -657.737270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.737270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.950789 (E_RNA) where: Base-Base interactions energy: -485.749 where: short stacking energy: -186.972 Base-Backbone interact. energy: -0.002 local terms energy: -172.325826 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -647.592364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.592364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.799462 (E_RNA) where: Base-Base interactions energy: -488.010 where: short stacking energy: -186.912 Base-Backbone interact. energy: -0.001 local terms energy: -159.788199 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -639.683301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.683301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.056444 (E_RNA) where: Base-Base interactions energy: -480.888 where: short stacking energy: -183.902 Base-Backbone interact. energy: -0.436 local terms energy: -158.732901 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -638.263401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.263401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.428086 (E_RNA) where: Base-Base interactions energy: -477.151 where: short stacking energy: -184.530 Base-Backbone interact. energy: -1.078 local terms energy: -160.421764 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -625.189806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.189806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.363302 (E_RNA) where: Base-Base interactions energy: -466.683 where: short stacking energy: -178.197 Base-Backbone interact. energy: -0.696 local terms energy: -157.983566 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.530 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: 367 Temperature: 1.150000 Total energy: -613.458467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.458467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.633360 (E_RNA) where: Base-Base interactions energy: -474.751 where: short stacking energy: -181.721 Base-Backbone interact. energy: -0.044 local terms energy: -138.838398 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -44.509 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -622.218448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.218448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.625534 (E_RNA) where: Base-Base interactions energy: -458.438 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.124 local terms energy: -164.064180 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -609.963780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.963780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.135871 (E_RNA) where: Base-Base interactions energy: -458.343 where: short stacking energy: -176.169 Base-Backbone interact. energy: -0.239 local terms energy: -154.310906 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -590.859296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.859296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779829 (E_RNA) where: Base-Base interactions energy: -450.001 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.322 local terms energy: -141.457117 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -595.191251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.191251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704884 (E_RNA) where: Base-Base interactions energy: -458.333 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.242 local terms energy: -137.130095 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -48.690 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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -653.507377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.507377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.595270 (E_RNA) where: Base-Base interactions energy: -482.993 where: short stacking energy: -186.006 Base-Backbone interact. energy: -0.422 local terms energy: -170.495736 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -654.002410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.002410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.122981 (E_RNA) where: Base-Base interactions energy: -486.421 where: short stacking energy: -184.501 Base-Backbone interact. energy: -0.005 local terms energy: -167.697111 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -636.810013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.810013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.082981 (E_RNA) where: Base-Base interactions energy: -474.648 where: short stacking energy: -185.260 Base-Backbone interact. energy: -0.203 local terms energy: -162.686012 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -631.696754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.696754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.179779 (E_RNA) where: Base-Base interactions energy: -464.167 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.001 local terms energy: -168.011774 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -617.281875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.281875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.839095 (E_RNA) where: Base-Base interactions energy: -471.060 where: short stacking energy: -180.802 Base-Backbone interact. energy: -0.005 local terms energy: -146.774085 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -47.053 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -602.751494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.751494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962802 (E_RNA) where: Base-Base interactions energy: -458.023 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.015 local terms energy: -144.924172 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -604.854185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986309 (E_RNA) where: Base-Base interactions energy: -463.233 where: short stacking energy: -178.983 Base-Backbone interact. energy: -0.007 local terms energy: -141.746132 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -48.276 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: 368 Temperature: 1.250000 Total energy: -608.082732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.082732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222007 (E_RNA) where: Base-Base interactions energy: -464.176 where: short stacking energy: -178.255 Base-Backbone interact. energy: -0.001 local terms energy: -144.045386 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.205 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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -590.017826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440593 (E_RNA) where: Base-Base interactions energy: -457.909 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.008 local terms energy: -133.728591 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -590.393619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.393619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009853 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.854 local terms energy: -152.029358 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -653.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.464727 (E_RNA) where: Base-Base interactions energy: -484.027 where: short stacking energy: -184.647 Base-Backbone interact. energy: -0.697 local terms energy: -168.839610 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -647.099297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.099297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.199982 (E_RNA) where: Base-Base interactions energy: -488.210 where: short stacking energy: -189.521 Base-Backbone interact. energy: -0.001 local terms energy: -162.561029 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -639.216943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.216943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.414922 (E_RNA) where: Base-Base interactions energy: -478.391 where: short stacking energy: -180.276 Base-Backbone interact. energy: -0.731 local terms energy: -160.292921 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -47.005 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: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -646.014296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.014296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.505542 (E_RNA) where: Base-Base interactions energy: -481.853 where: short stacking energy: -183.352 Base-Backbone interact. energy: -0.007 local terms energy: -164.645995 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -627.648263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.648263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.877298 (E_RNA) where: Base-Base interactions energy: -463.914 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.000 local terms energy: -164.355300 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -616.017804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.017804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.473039 (E_RNA) where: Base-Base interactions energy: -463.996 where: short stacking energy: -174.806 Base-Backbone interact. energy: -0.001 local terms energy: -152.475874 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -595.478403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.478403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895159 (E_RNA) where: Base-Base interactions energy: -459.289 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -136.604861 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -591.960513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579295 (E_RNA) where: Base-Base interactions energy: -451.660 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.157 local terms energy: -140.762510 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -47.406 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -600.133653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537686 (E_RNA) where: Base-Base interactions energy: -454.283 where: short stacking energy: -171.557 Base-Backbone interact. energy: 0.814 local terms energy: -147.068695 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.336 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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -588.767392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131002 (E_RNA) where: Base-Base interactions energy: -457.754 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.003 local terms energy: -131.374635 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -47.903 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: 370 Temperature: 0.900000 Total energy: -655.126745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.126745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.303117 (E_RNA) where: Base-Base interactions energy: -493.821 where: short stacking energy: -189.832 Base-Backbone interact. energy: -0.001 local terms energy: -164.054497 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -648.224492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.224492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.366687 (E_RNA) where: Base-Base interactions energy: -488.555 where: short stacking energy: -183.251 Base-Backbone interact. energy: -0.002 local terms energy: -159.810172 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -643.166101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.166101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.541501 (E_RNA) where: Base-Base interactions energy: -471.498 where: short stacking energy: -182.799 Base-Backbone interact. energy: -0.003 local terms energy: -172.040430 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.759 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: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -637.181982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.181982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.554942 (E_RNA) where: Base-Base interactions energy: -480.477 where: short stacking energy: -183.337 Base-Backbone interact. energy: -0.001 local terms energy: -157.077358 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -624.880416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.880416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.015643 (E_RNA) where: Base-Base interactions energy: -464.530 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.690 local terms energy: -159.795714 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.594 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: 370 Temperature: 1.150000 Total energy: -612.597042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.597042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.746357 (E_RNA) where: Base-Base interactions energy: -472.830 where: short stacking energy: -180.088 Base-Backbone interact. energy: -0.241 local terms energy: -139.674990 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -49.803 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -596.734448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.220293 (E_RNA) where: Base-Base interactions energy: -461.354 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.002 local terms energy: -135.863853 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -46.568 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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -594.613605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038854 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.001 local terms energy: -141.230368 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.801 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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -601.443674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727047 (E_RNA) where: Base-Base interactions energy: -459.987 where: short stacking energy: -175.167 Base-Backbone interact. energy: -0.000 local terms energy: -141.739793 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.764 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -594.253429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.884718 (E_RNA) where: Base-Base interactions energy: -450.304 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.477 local terms energy: -144.103521 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -47.721 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -640.617567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.617567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.048331 (E_RNA) where: Base-Base interactions energy: -479.125 where: short stacking energy: -184.785 Base-Backbone interact. energy: -0.172 local terms energy: -161.751383 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -643.905520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.905520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.941189 (E_RNA) where: Base-Base interactions energy: -481.318 where: short stacking energy: -185.820 Base-Backbone interact. energy: -0.159 local terms energy: -162.463963 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -630.477824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.477824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.608290 (E_RNA) where: Base-Base interactions energy: -467.122 where: short stacking energy: -182.435 Base-Backbone interact. energy: -0.003 local terms energy: -163.482791 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -634.925972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.925972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.157869 (E_RNA) where: Base-Base interactions energy: -481.029 where: short stacking energy: -181.838 Base-Backbone interact. energy: -0.041 local terms energy: -154.133103 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -629.335508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.335508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.640197 (E_RNA) where: Base-Base interactions energy: -476.767 where: short stacking energy: -181.103 Base-Backbone interact. energy: -0.000 local terms energy: -152.872858 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -598.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609842 (E_RNA) where: Base-Base interactions energy: -454.838 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.006 local terms energy: -143.765785 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -612.280162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.280162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950160 (E_RNA) where: Base-Base interactions energy: -460.372 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.575 local terms energy: -152.002924 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.350 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -613.688062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.688062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.951778 (E_RNA) where: Base-Base interactions energy: -456.788 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.001 local terms energy: -157.163364 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.069 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -580.641045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.641045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770749 (E_RNA) where: Base-Base interactions energy: -447.936 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.001 local terms energy: -132.833630 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -578.784248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.784248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505959 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.001 local terms energy: -135.033834 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.789 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -651.085006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.085006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.184245 (E_RNA) where: Base-Base interactions energy: -487.260 where: short stacking energy: -190.760 Base-Backbone interact. energy: -0.009 local terms energy: -165.132003 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -641.125813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.125813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.251602 (E_RNA) where: Base-Base interactions energy: -481.590 where: short stacking energy: -187.290 Base-Backbone interact. energy: -0.162 local terms energy: -159.499574 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -48.254 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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -641.840902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.840902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.086366 (E_RNA) where: Base-Base interactions energy: -470.047 where: short stacking energy: -184.061 Base-Backbone interact. energy: -0.476 local terms energy: -171.562559 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -622.845960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.845960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.339288 (E_RNA) where: Base-Base interactions energy: -467.964 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.003 local terms energy: -155.372143 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -627.418174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.418174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.625386 (E_RNA) where: Base-Base interactions energy: -475.785 where: short stacking energy: -184.496 Base-Backbone interact. energy: -0.833 local terms energy: -151.007600 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.719 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -612.947765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.462129 (E_RNA) where: Base-Base interactions energy: -464.053 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.002 local terms energy: -149.406274 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -603.415148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.415148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448023 (E_RNA) where: Base-Base interactions energy: -459.872 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.156 local terms energy: -143.420040 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -47.037 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -615.450797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.450797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.837462 (E_RNA) where: Base-Base interactions energy: -464.010 where: short stacking energy: -179.672 Base-Backbone interact. energy: -0.000 local terms energy: -151.826676 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.830 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -582.549462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813497 (E_RNA) where: Base-Base interactions energy: -448.966 where: short stacking energy: -175.371 Base-Backbone interact. energy: -0.005 local terms energy: -133.842195 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -44.491 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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -607.712897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.712897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.429746 (E_RNA) where: Base-Base interactions energy: -462.397 where: short stacking energy: -181.713 Base-Backbone interact. energy: -0.002 local terms energy: -146.030642 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -47.237 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -652.528501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.528501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.682327 (E_RNA) where: Base-Base interactions energy: -485.003 where: short stacking energy: -188.573 Base-Backbone interact. energy: -0.012 local terms energy: -169.845311 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -648.667746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.667746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.010911 (E_RNA) where: Base-Base interactions energy: -485.483 where: short stacking energy: -187.025 Base-Backbone interact. energy: -0.001 local terms energy: -163.527462 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -637.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.447649 (E_RNA) where: Base-Base interactions energy: -476.021 where: short stacking energy: -182.343 Base-Backbone interact. energy: -0.001 local terms energy: -162.426496 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -628.443888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.443888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.617597 (E_RNA) where: Base-Base interactions energy: -476.029 where: short stacking energy: -182.156 Base-Backbone interact. energy: -0.017 local terms energy: -152.571176 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.857 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -615.318700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.318700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.549640 (E_RNA) where: Base-Base interactions energy: -475.826 where: short stacking energy: -179.200 Base-Backbone interact. energy: -0.002 local terms energy: -139.722441 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.983 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: 373 Temperature: 1.150000 Total energy: -615.217866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.217866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.402515 (E_RNA) where: Base-Base interactions energy: -474.541 where: short stacking energy: -174.974 Base-Backbone interact. energy: -0.005 local terms energy: -140.856163 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.395 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -596.056036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.391506 (E_RNA) where: Base-Base interactions energy: -459.048 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.015 local terms energy: -137.328752 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -608.012469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.012469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.438184 (E_RNA) where: Base-Base interactions energy: -466.821 where: short stacking energy: -178.100 Base-Backbone interact. energy: -0.008 local terms energy: -141.609634 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.668 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -587.024445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.024445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456855 (E_RNA) where: Base-Base interactions energy: -452.648 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.003 local terms energy: -134.806512 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -44.442 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -586.055327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.055327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480090 (E_RNA) where: Base-Base interactions energy: -452.607 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.290 local terms energy: -133.582856 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -48.625 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -651.884345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.884345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.901523 (E_RNA) where: Base-Base interactions energy: -483.617 where: short stacking energy: -181.943 Base-Backbone interact. energy: -0.001 local terms energy: -169.048665 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -653.597724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.597724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.915099 (E_RNA) where: Base-Base interactions energy: -488.797 where: short stacking energy: -184.910 Base-Backbone interact. energy: -0.001 local terms energy: -165.617977 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -639.575505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.575505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.772808 (E_RNA) where: Base-Base interactions energy: -480.084 where: short stacking energy: -187.058 Base-Backbone interact. energy: -0.282 local terms energy: -160.856607 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -642.093665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.093665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.362912 (E_RNA) where: Base-Base interactions energy: -480.113 where: short stacking energy: -181.745 Base-Backbone interact. energy: -0.254 local terms energy: -161.996212 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -618.550025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.550025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.739472 (E_RNA) where: Base-Base interactions energy: -472.986 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.005 local terms energy: -145.747743 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -608.119060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.672114 (E_RNA) where: Base-Base interactions energy: -454.386 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.042 local terms energy: -154.261403 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -621.090506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.090506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.279516 (E_RNA) where: Base-Base interactions energy: -466.532 where: short stacking energy: -180.623 Base-Backbone interact. energy: -0.001 local terms energy: -154.746857 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -48.159 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -600.258434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.438250 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.003 local terms energy: -151.161533 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -582.687290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024222 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.596 local terms energy: -136.786140 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -47.924 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -582.801598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.996016 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.212 local terms energy: -138.527667 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -47.713 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -652.205629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.205629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.481656 (E_RNA) where: Base-Base interactions energy: -479.056 where: short stacking energy: -183.672 Base-Backbone interact. energy: -0.055 local terms energy: -173.505264 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -649.032643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.032643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.150242 (E_RNA) where: Base-Base interactions energy: -491.464 where: short stacking energy: -188.147 Base-Backbone interact. energy: -0.042 local terms energy: -157.644580 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.326 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -638.419369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.419369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.718669 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -182.522 Base-Backbone interact. energy: -0.009 local terms energy: -162.391551 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -635.083357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.083357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.240675 (E_RNA) where: Base-Base interactions energy: -477.344 where: short stacking energy: -180.583 Base-Backbone interact. energy: -0.157 local terms energy: -157.739271 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -617.824292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.824292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.994747 (E_RNA) where: Base-Base interactions energy: -467.686 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.217 local terms energy: -150.091864 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -620.742174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.742174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.093761 (E_RNA) where: Base-Base interactions energy: -471.390 where: short stacking energy: -180.505 Base-Backbone interact. energy: -0.042 local terms energy: -150.264968 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -605.697130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.697130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.979189 (E_RNA) where: Base-Base interactions energy: -468.178 where: short stacking energy: -178.052 Base-Backbone interact. energy: -0.127 local terms energy: -137.673849 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.893 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -608.909158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.909158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.388930 (E_RNA) where: Base-Base interactions energy: -463.469 where: short stacking energy: -177.157 Base-Backbone interact. energy: -0.692 local terms energy: -145.227975 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -604.295480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.295480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795392 (E_RNA) where: Base-Base interactions energy: -452.638 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.043 local terms energy: -152.114431 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -583.538400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792383 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.043 local terms energy: -140.254251 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -46.481 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -647.082579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.082579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.235778 (E_RNA) where: Base-Base interactions energy: -483.463 where: short stacking energy: -189.851 Base-Backbone interact. energy: -0.251 local terms energy: -163.520914 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -649.253920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.253920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.561201 (E_RNA) where: Base-Base interactions energy: -482.850 where: short stacking energy: -183.571 Base-Backbone interact. energy: -0.124 local terms energy: -166.587830 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -641.476263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.476263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.660154 (E_RNA) where: Base-Base interactions energy: -475.396 where: short stacking energy: -186.663 Base-Backbone interact. energy: -0.000 local terms energy: -167.715395 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -636.555921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.555921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.894991 (E_RNA) where: Base-Base interactions energy: -477.525 where: short stacking energy: -183.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.368970 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -624.446111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.446111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.616366 (E_RNA) where: Base-Base interactions energy: -462.265 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.350102 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -608.718976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315547 (E_RNA) where: Base-Base interactions energy: -463.407 where: short stacking energy: -179.080 Base-Backbone interact. energy: -0.057 local terms energy: -145.851271 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -610.938697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.101457 (E_RNA) where: Base-Base interactions energy: -462.861 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.727 local terms energy: -147.513901 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -44.905 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -605.249163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.249163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.617852 (E_RNA) where: Base-Base interactions energy: -456.505 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.000 local terms energy: -149.112839 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.889 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: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -606.424110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.617699 (E_RNA) where: Base-Base interactions energy: -459.622 where: short stacking energy: -175.330 Base-Backbone interact. energy: -0.003 local terms energy: -146.992130 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -45.524 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: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -598.512044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083127 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.195 local terms energy: -146.996132 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -658.541393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.541393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.642369 (E_RNA) where: Base-Base interactions energy: -491.870 where: short stacking energy: -191.672 Base-Backbone interact. energy: -0.362 local terms energy: -166.410473 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.710 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -646.931903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.931903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.240339 (E_RNA) where: Base-Base interactions energy: -482.459 where: short stacking energy: -188.956 Base-Backbone interact. energy: -0.000 local terms energy: -164.781195 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -637.483219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.483219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.787927 (E_RNA) where: Base-Base interactions energy: -481.258 where: short stacking energy: -182.373 Base-Backbone interact. energy: -0.202 local terms energy: -156.462671 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -635.094383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.094383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.288318 (E_RNA) where: Base-Base interactions energy: -468.680 where: short stacking energy: -185.768 Base-Backbone interact. energy: -0.086 local terms energy: -166.522724 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.690 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -626.339553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.339553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.437114 (E_RNA) where: Base-Base interactions energy: -476.330 where: short stacking energy: -180.140 Base-Backbone interact. energy: -0.014 local terms energy: -150.093190 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.278 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -625.178294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.178294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.746118 (E_RNA) where: Base-Base interactions energy: -470.763 where: short stacking energy: -179.202 Base-Backbone interact. energy: -0.252 local terms energy: -154.731705 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -610.065101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.065101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.500901 (E_RNA) where: Base-Base interactions energy: -463.339 where: short stacking energy: -176.912 Base-Backbone interact. energy: -0.054 local terms energy: -147.107197 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -47.680 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -613.040533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.040533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.401472 (E_RNA) where: Base-Base interactions energy: -451.863 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.208 local terms energy: -161.330420 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -47.787 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -589.478590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821672 (E_RNA) where: Base-Base interactions energy: -452.534 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.403 local terms energy: -136.884858 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -49.112 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -603.472266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.472266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.663848 (E_RNA) where: Base-Base interactions energy: -459.689 where: short stacking energy: -178.281 Base-Backbone interact. energy: -0.612 local terms energy: -143.362426 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -46.740 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: 378 Temperature: 0.900000 Total energy: -641.065657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.065657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.359947 (E_RNA) where: Base-Base interactions energy: -482.733 where: short stacking energy: -186.366 Base-Backbone interact. energy: -0.001 local terms energy: -158.625785 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -48.642 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -648.798266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.798266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.135278 (E_RNA) where: Base-Base interactions energy: -482.505 where: short stacking energy: -183.856 Base-Backbone interact. energy: -0.122 local terms energy: -166.507777 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -51.261 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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -641.201364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.201364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.287266 (E_RNA) where: Base-Base interactions energy: -478.791 where: short stacking energy: -185.453 Base-Backbone interact. energy: -0.001 local terms energy: -162.495401 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -636.908299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.908299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.239695 (E_RNA) where: Base-Base interactions energy: -475.786 where: short stacking energy: -183.822 Base-Backbone interact. energy: 3.367 local terms energy: -165.300385 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -621.636319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.636319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.751355 (E_RNA) where: Base-Base interactions energy: -469.910 where: short stacking energy: -176.335 Base-Backbone interact. energy: -0.157 local terms energy: -151.684463 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.343 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -620.753838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.753838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.115704 (E_RNA) where: Base-Base interactions energy: -468.169 where: short stacking energy: -176.229 Base-Backbone interact. energy: -0.213 local terms energy: -152.733598 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -611.592254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.592254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683194 (E_RNA) where: Base-Base interactions energy: -466.169 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.001 local terms energy: -145.513238 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.680 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: 378 Temperature: 1.250000 Total energy: -596.255600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.255600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943296 (E_RNA) where: Base-Base interactions energy: -444.514 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.002 local terms energy: -152.528135 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -592.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717111 (E_RNA) where: Base-Base interactions energy: -447.689 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.005 local terms energy: -145.198764 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -585.143815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563911 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.123 local terms energy: -149.562753 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.642 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -653.975251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.975251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.119099 (E_RNA) where: Base-Base interactions energy: -484.170 where: short stacking energy: -186.535 Base-Backbone interact. energy: -0.001 local terms energy: -169.948198 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -51.225 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: 379 Temperature: 0.950000 Total energy: -646.951681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.951681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.067527 (E_RNA) where: Base-Base interactions energy: -481.614 where: short stacking energy: -185.421 Base-Backbone interact. energy: -0.001 local terms energy: -165.452214 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.811 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -638.844028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.844028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.043631 (E_RNA) where: Base-Base interactions energy: -486.559 where: short stacking energy: -188.311 Base-Backbone interact. energy: -0.001 local terms energy: -152.483885 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -636.125155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.125155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.627253 (E_RNA) where: Base-Base interactions energy: -474.854 where: short stacking energy: -181.086 Base-Backbone interact. energy: -0.001 local terms energy: -161.772941 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -630.579399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.579399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.707049 (E_RNA) where: Base-Base interactions energy: -477.289 where: short stacking energy: -186.137 Base-Backbone interact. energy: -0.003 local terms energy: -154.900693 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -622.926993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.926993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.682712 (E_RNA) where: Base-Base interactions energy: -462.653 where: short stacking energy: -179.712 Base-Backbone interact. energy: -0.000 local terms energy: -161.029017 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -599.791591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889764 (E_RNA) where: Base-Base interactions energy: -458.441 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.002 local terms energy: -141.447029 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -45.988 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: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -604.913742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.275654 (E_RNA) where: Base-Base interactions energy: -471.852 where: short stacking energy: -181.390 Base-Backbone interact. energy: -0.576 local terms energy: -132.848343 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -46.854 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: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -593.089927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551843 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.166 local terms energy: -149.418381 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.955 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: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -590.206338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542154 (E_RNA) where: Base-Base interactions energy: -452.593 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.007 local terms energy: -137.942775 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -665.986600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.986600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.094826 (E_RNA) where: Base-Base interactions energy: -490.806 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.122 local terms energy: -175.166895 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -52.042 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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -651.672291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.672291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.807466 (E_RNA) where: Base-Base interactions energy: -491.052 where: short stacking energy: -186.357 Base-Backbone interact. energy: -0.001 local terms energy: -160.754486 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.463 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: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -640.217361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.217361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.243649 (E_RNA) where: Base-Base interactions energy: -482.401 where: short stacking energy: -181.715 Base-Backbone interact. energy: -0.001 local terms energy: -157.840909 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.827 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -630.989881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.989881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.141437 (E_RNA) where: Base-Base interactions energy: -478.729 where: short stacking energy: -180.967 Base-Backbone interact. energy: -0.000 local terms energy: -152.412314 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.193 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: 380 Temperature: 1.100000 Total energy: -611.687830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.687830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.805719 (E_RNA) where: Base-Base interactions energy: -482.205 where: short stacking energy: -185.675 Base-Backbone interact. energy: -0.004 local terms energy: -130.327620 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -624.095044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.095044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.252432 (E_RNA) where: Base-Base interactions energy: -468.658 where: short stacking energy: -183.585 Base-Backbone interact. energy: -0.108 local terms energy: -155.487140 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -49.398 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -603.722438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.722438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989224 (E_RNA) where: Base-Base interactions energy: -455.017 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.122 local terms energy: -148.849907 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -47.654 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: 380 Temperature: 1.250000 Total energy: -594.210233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.210233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325041 (E_RNA) where: Base-Base interactions energy: -461.547 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.043 local terms energy: -132.735675 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -47.919 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -590.809153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103835 (E_RNA) where: Base-Base interactions energy: -451.080 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.009 local terms energy: -140.014834 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -47.435 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -592.257820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893184 (E_RNA) where: Base-Base interactions energy: -447.555 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.060 local terms energy: -145.277264 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -48.191 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -646.754076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.754076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.876801 (E_RNA) where: Base-Base interactions energy: -484.244 where: short stacking energy: -185.037 Base-Backbone interact. energy: -0.000 local terms energy: -162.632156 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -652.528970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.528970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.747075 (E_RNA) where: Base-Base interactions energy: -487.619 where: short stacking energy: -188.847 Base-Backbone interact. energy: -0.231 local terms energy: -164.897371 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.103 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: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -636.196027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.196027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.314242 (E_RNA) where: Base-Base interactions energy: -479.083 where: short stacking energy: -183.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.229959 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.059 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -605.894866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172947 (E_RNA) where: Base-Base interactions energy: -471.243 where: short stacking energy: -179.256 Base-Backbone interact. energy: -0.010 local terms energy: -134.920061 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -47.391 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -626.534009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.534009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.693996 (E_RNA) where: Base-Base interactions energy: -479.271 where: short stacking energy: -182.345 Base-Backbone interact. energy: -0.165 local terms energy: -147.258352 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.236 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -618.526558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.526558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.915728 (E_RNA) where: Base-Base interactions energy: -465.139 where: short stacking energy: -177.871 Base-Backbone interact. energy: -0.179 local terms energy: -153.598024 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.128 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -595.491246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.491246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621276 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.001 local terms energy: -152.497283 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -44.741 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: 381 Temperature: 1.250000 Total energy: -598.786650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.786650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948040 (E_RNA) where: Base-Base interactions energy: -452.380 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.043 local terms energy: -146.524434 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -47.524 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -584.396624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022024 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.281 local terms energy: -143.658348 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.632 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -588.614227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.614227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770429 (E_RNA) where: Base-Base interactions energy: -453.724 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.006 local terms energy: -135.040023 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.511 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -652.769833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.769833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.109131 (E_RNA) where: Base-Base interactions energy: -482.237 where: short stacking energy: -185.478 Base-Backbone interact. energy: -0.044 local terms energy: -170.828075 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -639.365975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.365975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.548844 (E_RNA) where: Base-Base interactions energy: -482.257 where: short stacking energy: -188.385 Base-Backbone interact. energy: -0.239 local terms energy: -157.052624 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -639.520433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.520433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.788474 (E_RNA) where: Base-Base interactions energy: -479.420 where: short stacking energy: -183.867 Base-Backbone interact. energy: -0.041 local terms energy: -160.327316 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.020 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -611.423513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.647288 (E_RNA) where: Base-Base interactions energy: -476.777 where: short stacking energy: -184.471 Base-Backbone interact. energy: -0.002 local terms energy: -135.541206 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -623.335641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.335641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.572440 (E_RNA) where: Base-Base interactions energy: -479.410 where: short stacking energy: -185.064 Base-Backbone interact. energy: -0.124 local terms energy: -144.038376 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.044 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: 382 Temperature: 1.150000 Total energy: -628.180012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.180012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.349482 (E_RNA) where: Base-Base interactions energy: -473.238 where: short stacking energy: -177.902 Base-Backbone interact. energy: -0.491 local terms energy: -154.620553 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -598.107461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418779 (E_RNA) where: Base-Base interactions energy: -445.840 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.174 local terms energy: -152.405137 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -46.655 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -593.702909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.702909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360243 (E_RNA) where: Base-Base interactions energy: -454.590 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.002 local terms energy: -139.768547 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -603.607128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015720 (E_RNA) where: Base-Base interactions energy: -454.203 where: short stacking energy: -177.957 Base-Backbone interact. energy: -0.001 local terms energy: -149.811204 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.211 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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -596.259751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.699685 (E_RNA) where: Base-Base interactions energy: -447.559 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.123 local terms energy: -149.018026 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -47.404 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -664.115967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.115967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.224667 (E_RNA) where: Base-Base interactions energy: -499.611 where: short stacking energy: -193.586 Base-Backbone interact. energy: -0.001 local terms energy: -164.786409 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -657.022844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.022844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.203137 (E_RNA) where: Base-Base interactions energy: -487.734 where: short stacking energy: -183.498 Base-Backbone interact. energy: -0.281 local terms energy: -169.188756 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.974 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: 383 Temperature: 1.000000 Total energy: -638.313960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.313960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.483562 (E_RNA) where: Base-Base interactions energy: -477.623 where: short stacking energy: -179.607 Base-Backbone interact. energy: -0.000 local terms energy: -160.860632 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.968 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -615.645569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.645569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.782147 (E_RNA) where: Base-Base interactions energy: -465.719 where: short stacking energy: -177.095 Base-Backbone interact. energy: -0.280 local terms energy: -151.408290 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -621.673729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.673729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.966432 (E_RNA) where: Base-Base interactions energy: -464.966 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.211 local terms energy: -156.789572 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -605.947643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.315720 (E_RNA) where: Base-Base interactions energy: -461.259 where: short stacking energy: -176.127 Base-Backbone interact. energy: -0.042 local terms energy: -145.014807 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -49.199 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -600.729505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928739 (E_RNA) where: Base-Base interactions energy: -449.114 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.001 local terms energy: -151.813120 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.824 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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -600.677943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294503 (E_RNA) where: Base-Base interactions energy: -450.899 where: short stacking energy: -176.525 Base-Backbone interact. energy: -0.001 local terms energy: -150.395067 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.484 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -604.731760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.977076 (E_RNA) where: Base-Base interactions energy: -459.722 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.002 local terms energy: -145.252836 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -572.915246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.367472 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.045 local terms energy: -141.888927 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.758 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: 384 Temperature: 0.900000 Total energy: -659.890354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.890354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.050432 (E_RNA) where: Base-Base interactions energy: -488.910 where: short stacking energy: -185.930 Base-Backbone interact. energy: -0.854 local terms energy: -170.286275 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -650.005664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.005664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.244775 (E_RNA) where: Base-Base interactions energy: -486.559 where: short stacking energy: -185.514 Base-Backbone interact. energy: -0.122 local terms energy: -163.563469 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -634.580360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.580360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.988650 (E_RNA) where: Base-Base interactions energy: -472.901 where: short stacking energy: -181.210 Base-Backbone interact. energy: -0.007 local terms energy: -162.080316 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -613.845236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.845236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262224 (E_RNA) where: Base-Base interactions energy: -464.681 where: short stacking energy: -178.968 Base-Backbone interact. energy: -0.011 local terms energy: -149.569699 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -609.624225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.624225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.893532 (E_RNA) where: Base-Base interactions energy: -464.953 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.005 local terms energy: -144.934774 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.024 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: 384 Temperature: 1.150000 Total energy: -614.432989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.432989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.008433 (E_RNA) where: Base-Base interactions energy: -462.509 where: short stacking energy: -177.827 Base-Backbone interact. energy: -0.003 local terms energy: -152.497165 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -48.910 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -606.687632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.044763 (E_RNA) where: Base-Base interactions energy: -452.787 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.336 local terms energy: -153.921290 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -48.894 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: 384 Temperature: 1.250000 Total energy: -606.994616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.298049 (E_RNA) where: Base-Base interactions energy: -465.816 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.309 local terms energy: -141.172950 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.071 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: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -602.517475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.517475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.628467 (E_RNA) where: Base-Base interactions energy: -463.126 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.002 local terms energy: -139.500308 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -49.215 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: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -604.463421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.463421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.890068 (E_RNA) where: Base-Base interactions energy: -461.188 where: short stacking energy: -176.825 Base-Backbone interact. energy: -0.000 local terms energy: -143.702157 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -48.260 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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -656.210471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.210471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.570394 (E_RNA) where: Base-Base interactions energy: -495.206 where: short stacking energy: -191.681 Base-Backbone interact. energy: -0.002 local terms energy: -161.362577 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -643.718789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.718789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.918319 (E_RNA) where: Base-Base interactions energy: -476.594 where: short stacking energy: -182.593 Base-Backbone interact. energy: -0.041 local terms energy: -167.282963 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -632.130109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.130109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.369722 (E_RNA) where: Base-Base interactions energy: -483.326 where: short stacking energy: -186.323 Base-Backbone interact. energy: -0.042 local terms energy: -149.209771 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -618.092423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.092423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.252325 (E_RNA) where: Base-Base interactions energy: -463.629 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.001 local terms energy: -154.621906 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.177 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -609.085502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.085502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.339224 (E_RNA) where: Base-Base interactions energy: -463.969 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.295 local terms energy: -145.075235 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.586 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -615.484834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.484834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.642907 (E_RNA) where: Base-Base interactions energy: -462.817 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.162 local terms energy: -152.664197 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -46.287 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -610.467690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.467690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.760589 (E_RNA) where: Base-Base interactions energy: -458.070 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.001 local terms energy: -152.771497 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -609.197294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.197294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.518492 (E_RNA) where: Base-Base interactions energy: -457.966 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.002 local terms energy: -151.550824 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -45.152 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -600.462170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484741 (E_RNA) where: Base-Base interactions energy: -459.500 where: short stacking energy: -177.258 Base-Backbone interact. energy: -0.000 local terms energy: -140.984477 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -584.581012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.581012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320981 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.025 local terms energy: -144.473785 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.378 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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -661.759076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.759076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.112683 (E_RNA) where: Base-Base interactions energy: -495.560 where: short stacking energy: -187.581 Base-Backbone interact. energy: -0.042 local terms energy: -166.510837 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -643.405065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.405065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.487893 (E_RNA) where: Base-Base interactions energy: -477.902 where: short stacking energy: -179.970 Base-Backbone interact. energy: -0.122 local terms energy: -165.464586 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -630.668101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.668101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.823627 (E_RNA) where: Base-Base interactions energy: -475.800 where: short stacking energy: -183.135 Base-Backbone interact. energy: -0.238 local terms energy: -154.785410 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.639 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -639.887649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.887649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.193251 (E_RNA) where: Base-Base interactions energy: -477.716 where: short stacking energy: -185.354 Base-Backbone interact. energy: -0.122 local terms energy: -162.683308 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -617.072601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.072601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.587846 (E_RNA) where: Base-Base interactions energy: -461.398 where: short stacking energy: -177.485 Base-Backbone interact. energy: -0.331 local terms energy: -155.859546 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.150 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -607.613129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.613129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.793477 (E_RNA) where: Base-Base interactions energy: -462.155 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.001 local terms energy: -145.637780 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -612.531190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.531190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.775099 (E_RNA) where: Base-Base interactions energy: -467.100 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.004 local terms energy: -145.915679 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -612.441629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.441629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.917179 (E_RNA) where: Base-Base interactions energy: -456.304 where: short stacking energy: -179.670 Base-Backbone interact. energy: -0.002 local terms energy: -156.610973 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -595.804154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.804154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124971 (E_RNA) where: Base-Base interactions energy: -449.674 where: short stacking energy: -174.461 Base-Backbone interact. energy: -0.488 local terms energy: -145.963238 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -43.879 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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -580.525013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071783 (E_RNA) where: Base-Base interactions energy: -449.806 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.010 local terms energy: -131.255794 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -46.637 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -657.215427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.215427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.686717 (E_RNA) where: Base-Base interactions energy: -483.869 where: short stacking energy: -188.599 Base-Backbone interact. energy: -0.042 local terms energy: -173.776146 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -632.739039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.739039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.047220 (E_RNA) where: Base-Base interactions energy: -473.934 where: short stacking energy: -184.973 Base-Backbone interact. energy: -0.002 local terms energy: -159.111338 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -635.918948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.918948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.123364 (E_RNA) where: Base-Base interactions energy: -478.621 where: short stacking energy: -181.890 Base-Backbone interact. energy: -0.283 local terms energy: -157.219345 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.021 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: 387 Temperature: 1.050000 Total energy: -634.031577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.031577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.161447 (E_RNA) where: Base-Base interactions energy: -480.144 where: short stacking energy: -183.129 Base-Backbone interact. energy: -0.592 local terms energy: -154.165363 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -631.405572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.405572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.797917 (E_RNA) where: Base-Base interactions energy: -468.482 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.011 local terms energy: -163.305349 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.125 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: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -620.229426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.229426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.440822 (E_RNA) where: Base-Base interactions energy: -465.724 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.239 local terms energy: -154.609220 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -616.497912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.497912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.021715 (E_RNA) where: Base-Base interactions energy: -452.559 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.324 local terms energy: -164.139008 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -605.322400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.322400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.717203 (E_RNA) where: Base-Base interactions energy: -451.992 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.416 local terms energy: -153.309128 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -597.404636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.404636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.725923 (E_RNA) where: Base-Base interactions energy: -460.510 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.122 local terms energy: -137.093482 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.009 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -582.067142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.686136 (E_RNA) where: Base-Base interactions energy: -456.224 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.006 local terms energy: -126.455657 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -45.872 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: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -661.981723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.981723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.065512 (E_RNA) where: Base-Base interactions energy: -491.363 where: short stacking energy: -182.511 Base-Backbone interact. energy: -0.001 local terms energy: -170.702266 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.441 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -641.346083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.346083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.358191 (E_RNA) where: Base-Base interactions energy: -479.452 where: short stacking energy: -187.950 Base-Backbone interact. energy: -0.001 local terms energy: -161.905151 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.250 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: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -641.083744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.083744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.341589 (E_RNA) where: Base-Base interactions energy: -481.080 where: short stacking energy: -183.899 Base-Backbone interact. energy: -0.414 local terms energy: -159.848234 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -48.495 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -635.010121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.010121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.686849 (E_RNA) where: Base-Base interactions energy: -470.122 where: short stacking energy: -178.226 Base-Backbone interact. energy: -0.001 local terms energy: -165.857433 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -621.876776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.876776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.209967 (E_RNA) where: Base-Base interactions energy: -470.020 where: short stacking energy: -178.861 Base-Backbone interact. energy: -0.000 local terms energy: -152.189508 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -613.181993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.181993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.471842 (E_RNA) where: Base-Base interactions energy: -461.961 where: short stacking energy: -181.091 Base-Backbone interact. energy: -0.043 local terms energy: -151.468727 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -49.441 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: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -618.979462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.979462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.209521 (E_RNA) where: Base-Base interactions energy: -464.547 where: short stacking energy: -177.707 Base-Backbone interact. energy: -0.000 local terms energy: -154.662036 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -51.535 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -613.800331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.800331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.144281 (E_RNA) where: Base-Base interactions energy: -466.182 where: short stacking energy: -180.304 Base-Backbone interact. energy: -0.006 local terms energy: -147.956750 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -600.287903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722923 (E_RNA) where: Base-Base interactions energy: -452.626 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.005 local terms energy: -148.091023 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -591.041859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.041859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.413968 (E_RNA) where: Base-Base interactions energy: -456.468 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.283 local terms energy: -134.662920 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -48.861 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -652.051166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.051166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.300169 (E_RNA) where: Base-Base interactions energy: -487.036 where: short stacking energy: -186.085 Base-Backbone interact. energy: -0.001 local terms energy: -165.262829 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -650.263553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.263553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.454896 (E_RNA) where: Base-Base interactions energy: -481.490 where: short stacking energy: -188.456 Base-Backbone interact. energy: -0.002 local terms energy: -168.962874 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -51.151 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -634.832081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.832081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.960912 (E_RNA) where: Base-Base interactions energy: -475.394 where: short stacking energy: -180.631 Base-Backbone interact. energy: -0.239 local terms energy: -160.489826 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -629.313286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.313286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.631112 (E_RNA) where: Base-Base interactions energy: -476.728 where: short stacking energy: -182.233 Base-Backbone interact. energy: -0.214 local terms energy: -153.424954 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -629.032037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.032037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.276598 (E_RNA) where: Base-Base interactions energy: -474.477 where: short stacking energy: -178.900 Base-Backbone interact. energy: -0.289 local terms energy: -154.510901 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.381 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -619.989521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.989521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.405311 (E_RNA) where: Base-Base interactions energy: -465.379 where: short stacking energy: -180.313 Base-Backbone interact. energy: -0.001 local terms energy: -155.025392 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -622.912324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.912324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.053982 (E_RNA) where: Base-Base interactions energy: -480.312 where: short stacking energy: -181.569 Base-Backbone interact. energy: -0.000 local terms energy: -142.741458 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -46.054 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -602.042381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.042381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129535 (E_RNA) where: Base-Base interactions energy: -460.816 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.002 local terms energy: -141.311469 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -48.733 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -606.874407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.874407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267672 (E_RNA) where: Base-Base interactions energy: -460.857 where: short stacking energy: -177.219 Base-Backbone interact. energy: -0.042 local terms energy: -146.368008 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -45.944 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: 389 Temperature: 1.350000 Total energy: -581.225040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.225040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.012914 (E_RNA) where: Base-Base interactions energy: -441.543 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.010 local terms energy: -140.459651 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -658.238034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.238034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.483144 (E_RNA) where: Base-Base interactions energy: -488.462 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.002 local terms energy: -170.019241 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -51.026 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: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -650.313909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.313909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.382058 (E_RNA) where: Base-Base interactions energy: -485.659 where: short stacking energy: -187.210 Base-Backbone interact. energy: -0.002 local terms energy: -164.720914 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -641.054434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.054434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.348873 (E_RNA) where: Base-Base interactions energy: -483.294 where: short stacking energy: -176.597 Base-Backbone interact. energy: -0.002 local terms energy: -158.053610 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.018 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -622.270539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.270539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.371930 (E_RNA) where: Base-Base interactions energy: -470.149 where: short stacking energy: -181.547 Base-Backbone interact. energy: -0.598 local terms energy: -151.642484 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -623.602495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.602495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.747417 (E_RNA) where: Base-Base interactions energy: -470.488 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.003 local terms energy: -153.256634 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.523 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -619.115572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.115572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.408185 (E_RNA) where: Base-Base interactions energy: -461.753 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.041 local terms energy: -157.613775 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -49.910 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: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -630.387508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.387508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.556345 (E_RNA) where: Base-Base interactions energy: -473.733 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.368 local terms energy: -157.943431 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -603.804383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019320 (E_RNA) where: Base-Base interactions energy: -457.020 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.004 local terms energy: -146.995354 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -47.991 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: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -601.651374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925693 (E_RNA) where: Base-Base interactions energy: -460.291 where: short stacking energy: -174.379 Base-Backbone interact. energy: -0.322 local terms energy: -141.312236 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -46.978 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -593.862671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.862671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.141443 (E_RNA) where: Base-Base interactions energy: -453.087 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.280 local terms energy: -140.774123 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -47.047 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -656.748257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.748257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.908047 (E_RNA) where: Base-Base interactions energy: -488.974 where: short stacking energy: -185.757 Base-Backbone interact. energy: -0.204 local terms energy: -167.730169 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.083 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -646.437882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.437882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.649026 (E_RNA) where: Base-Base interactions energy: -478.924 where: short stacking energy: -179.102 Base-Backbone interact. energy: -0.000 local terms energy: -167.725297 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -49.991 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: 391 Temperature: 1.000000 Total energy: -635.403045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.403045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.683472 (E_RNA) where: Base-Base interactions energy: -478.847 where: short stacking energy: -185.593 Base-Backbone interact. energy: -0.003 local terms energy: -156.833427 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.508 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -637.988187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.988187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.076240 (E_RNA) where: Base-Base interactions energy: -473.537 where: short stacking energy: -180.970 Base-Backbone interact. energy: -0.401 local terms energy: -164.280458 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -624.215470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.215470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.428771 (E_RNA) where: Base-Base interactions energy: -475.367 where: short stacking energy: -178.885 Base-Backbone interact. energy: -0.006 local terms energy: -149.055650 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.660 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -616.959201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.959201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.147915 (E_RNA) where: Base-Base interactions energy: -474.091 where: short stacking energy: -181.517 Base-Backbone interact. energy: -0.198 local terms energy: -143.066400 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -619.864800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.864800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.066804 (E_RNA) where: Base-Base interactions energy: -468.448 where: short stacking energy: -181.423 Base-Backbone interact. energy: -0.156 local terms energy: -151.462199 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.998 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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -611.813652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.813652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395969 (E_RNA) where: Base-Base interactions energy: -466.625 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.042 local terms energy: -145.729112 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.956 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -605.772561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.772561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916196 (E_RNA) where: Base-Base interactions energy: -456.700 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.239 local terms energy: -148.977711 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -49.326 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -592.025717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564786 (E_RNA) where: Base-Base interactions energy: -456.614 where: short stacking energy: -175.855 Base-Backbone interact. energy: 0.098 local terms energy: -136.049183 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.390 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -657.090728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.090728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.179145 (E_RNA) where: Base-Base interactions energy: -482.148 where: short stacking energy: -183.615 Base-Backbone interact. energy: -0.000 local terms energy: -175.030465 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.075 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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -650.292172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.292172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.535754 (E_RNA) where: Base-Base interactions energy: -480.445 where: short stacking energy: -181.579 Base-Backbone interact. energy: -0.395 local terms energy: -169.696128 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -642.283606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.283606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.352780 (E_RNA) where: Base-Base interactions energy: -477.234 where: short stacking energy: -181.525 Base-Backbone interact. energy: -0.671 local terms energy: -164.447040 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.261 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -640.476868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.476868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.952056 (E_RNA) where: Base-Base interactions energy: -476.193 where: short stacking energy: -181.664 Base-Backbone interact. energy: -0.042 local terms energy: -165.483318 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -619.553171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.553171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.906820 (E_RNA) where: Base-Base interactions energy: -478.121 where: short stacking energy: -183.677 Base-Backbone interact. energy: -0.001 local terms energy: -141.784896 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -619.519954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.519954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.060628 (E_RNA) where: Base-Base interactions energy: -464.534 where: short stacking energy: -175.688 Base-Backbone interact. energy: 1.550 local terms energy: -157.425676 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -606.189756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.189756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485074 (E_RNA) where: Base-Base interactions energy: -453.029 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.002 local terms energy: -153.454376 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.042 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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -608.172902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765644 (E_RNA) where: Base-Base interactions energy: -455.251 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.000 local terms energy: -153.514718 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.530 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -597.243582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.429594 (E_RNA) where: Base-Base interactions energy: -458.603 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.418 local terms energy: -138.408017 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -49.529 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: 392 Temperature: 1.350000 Total energy: -589.111308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.111308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619854 (E_RNA) where: Base-Base interactions energy: -450.561 where: short stacking energy: -175.345 Base-Backbone interact. energy: -0.001 local terms energy: -139.057643 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.178 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -650.378394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.378394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.747996 (E_RNA) where: Base-Base interactions energy: -485.819 where: short stacking energy: -186.601 Base-Backbone interact. energy: -0.001 local terms energy: -164.928556 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -650.135301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.135301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.194623 (E_RNA) where: Base-Base interactions energy: -492.710 where: short stacking energy: -185.890 Base-Backbone interact. energy: -0.042 local terms energy: -157.442990 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -645.180027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.180027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.388260 (E_RNA) where: Base-Base interactions energy: -478.442 where: short stacking energy: -188.853 Base-Backbone interact. energy: -0.002 local terms energy: -166.944832 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.822 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -634.601281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.601281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.781804 (E_RNA) where: Base-Base interactions energy: -482.615 where: short stacking energy: -187.496 Base-Backbone interact. energy: -0.280 local terms energy: -151.886213 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.449 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -609.295660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.295660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.398187 (E_RNA) where: Base-Base interactions energy: -457.654 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.021 local terms energy: -151.729314 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.103 (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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -621.320574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.320574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.711068 (E_RNA) where: Base-Base interactions energy: -464.795 where: short stacking energy: -183.758 Base-Backbone interact. energy: -0.581 local terms energy: -156.334738 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -611.817015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.817015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.816347 (E_RNA) where: Base-Base interactions energy: -466.842 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.001 local terms energy: -147.623951 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -613.020285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.020285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.298946 (E_RNA) where: Base-Base interactions energy: -455.919 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.519 local terms energy: -156.861120 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.352 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: 393 Temperature: 1.300000 Total energy: -587.752640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.341635 (E_RNA) where: Base-Base interactions energy: -449.165 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.212 local terms energy: -138.964454 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -47.331 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: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -599.004586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.004586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.076084 (E_RNA) where: Base-Base interactions energy: -459.900 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.158 local terms energy: -139.017664 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -49.458 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -656.398046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.398046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.560796 (E_RNA) where: Base-Base interactions energy: -489.020 where: short stacking energy: -188.322 Base-Backbone interact. energy: -0.002 local terms energy: -167.539238 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -648.597753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.597753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.643326 (E_RNA) where: Base-Base interactions energy: -483.048 where: short stacking energy: -182.682 Base-Backbone interact. energy: -0.493 local terms energy: -165.102165 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.363 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: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -629.893263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.893263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.074486 (E_RNA) where: Base-Base interactions energy: -473.837 where: short stacking energy: -182.723 Base-Backbone interact. energy: -0.002 local terms energy: -156.235489 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -636.211409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.211409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.543636 (E_RNA) where: Base-Base interactions energy: -470.910 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.238 local terms energy: -165.395415 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -626.968337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.968337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.267650 (E_RNA) where: Base-Base interactions energy: -472.785 where: short stacking energy: -179.408 Base-Backbone interact. energy: -0.048 local terms energy: -154.433731 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -50.085 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: 394 Temperature: 1.150000 Total energy: -618.716280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.716280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.843790 (E_RNA) where: Base-Base interactions energy: -462.486 where: short stacking energy: -179.484 Base-Backbone interact. energy: -0.342 local terms energy: -156.016301 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.100 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -619.785738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.785738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.217031 (E_RNA) where: Base-Base interactions energy: -461.244 where: short stacking energy: -176.228 Base-Backbone interact. energy: -0.032 local terms energy: -158.941606 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -601.887017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.124170 (E_RNA) where: Base-Base interactions energy: -459.907 where: short stacking energy: -175.158 Base-Backbone interact. energy: -0.001 local terms energy: -142.215944 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.166 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -595.210064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.303369 (E_RNA) where: Base-Base interactions energy: -449.736 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.158 local terms energy: -145.409734 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.126 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -590.204592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.538090 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.166 local terms energy: -144.585835 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.463 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -656.502109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.502109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.924174 (E_RNA) where: Base-Base interactions energy: -483.383 where: short stacking energy: -185.746 Base-Backbone interact. energy: -0.000 local terms energy: -173.540745 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.141 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -634.834568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.834568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.385654 (E_RNA) where: Base-Base interactions energy: -481.156 where: short stacking energy: -181.775 Base-Backbone interact. energy: -0.005 local terms energy: -154.224532 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -647.034261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.034261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.280375 (E_RNA) where: Base-Base interactions energy: -478.496 where: short stacking energy: -180.009 Base-Backbone interact. energy: -0.001 local terms energy: -168.782553 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -639.201111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.201111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.274026 (E_RNA) where: Base-Base interactions energy: -483.703 where: short stacking energy: -188.600 Base-Backbone interact. energy: -0.239 local terms energy: -155.332202 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -621.463824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.463824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.558582 (E_RNA) where: Base-Base interactions energy: -468.473 where: short stacking energy: -176.580 Base-Backbone interact. energy: -0.000 local terms energy: -153.085546 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -620.647994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.183444 (E_RNA) where: Base-Base interactions energy: -474.235 where: short stacking energy: -185.155 Base-Backbone interact. energy: -0.193 local terms energy: -147.931876 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -607.910595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.926815 (E_RNA) where: Base-Base interactions energy: -469.832 where: short stacking energy: -176.631 Base-Backbone interact. energy: -0.001 local terms energy: -138.094299 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -47.790 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -595.823475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275676 (E_RNA) where: Base-Base interactions energy: -447.730 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.002 local terms energy: -148.544127 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -598.600856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920004 (E_RNA) where: Base-Base interactions energy: -460.297 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.158 local terms energy: -138.464866 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.547 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -591.937296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261283 (E_RNA) where: Base-Base interactions energy: -447.062 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.002 local terms energy: -145.197504 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.330 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: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -651.373880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.373880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.670486 (E_RNA) where: Base-Base interactions energy: -486.817 where: short stacking energy: -186.684 Base-Backbone interact. energy: -0.000 local terms energy: -164.852976 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.057 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -645.055182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.055182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.265538 (E_RNA) where: Base-Base interactions energy: -481.871 where: short stacking energy: -186.076 Base-Backbone interact. energy: -0.001 local terms energy: -163.393746 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -643.412985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.412985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.568774 (E_RNA) where: Base-Base interactions energy: -473.714 where: short stacking energy: -181.468 Base-Backbone interact. energy: -0.577 local terms energy: -169.277272 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.522 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -631.647122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.647122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.067841 (E_RNA) where: Base-Base interactions energy: -479.686 where: short stacking energy: -187.924 Base-Backbone interact. energy: -0.042 local terms energy: -152.339363 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -620.400818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.400818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.463449 (E_RNA) where: Base-Base interactions energy: -468.841 where: short stacking energy: -180.662 Base-Backbone interact. energy: -0.008 local terms energy: -152.194551 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -618.804093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.804093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.067637 (E_RNA) where: Base-Base interactions energy: -467.012 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.004 local terms energy: -152.052463 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -604.619340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.619340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.866895 (E_RNA) where: Base-Base interactions energy: -475.057 where: short stacking energy: -176.571 Base-Backbone interact. energy: -0.001 local terms energy: -129.808381 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.591 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -599.185433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.185433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287616 (E_RNA) where: Base-Base interactions energy: -460.172 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.005 local terms energy: -139.668392 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -604.549622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.063288 (E_RNA) where: Base-Base interactions energy: -461.719 where: short stacking energy: -176.383 Base-Backbone interact. energy: -0.239 local terms energy: -143.105858 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.618 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: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -590.951687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.951687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102493 (E_RNA) where: Base-Base interactions energy: -456.001 where: short stacking energy: -175.110 Base-Backbone interact. energy: -0.002 local terms energy: -135.185068 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -653.113172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.113172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.146965 (E_RNA) where: Base-Base interactions energy: -488.727 where: short stacking energy: -191.400 Base-Backbone interact. energy: -0.005 local terms energy: -164.414800 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.819 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: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -642.703300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.703300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.938775 (E_RNA) where: Base-Base interactions energy: -479.610 where: short stacking energy: -184.859 Base-Backbone interact. energy: -0.001 local terms energy: -163.328369 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -52.451 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: 397 Temperature: 1.000000 Total energy: -639.580434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.580434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.950917 (E_RNA) where: Base-Base interactions energy: -469.350 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.212 local terms energy: -170.389589 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -51.035 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -637.301666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.301666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.787879 (E_RNA) where: Base-Base interactions energy: -481.976 where: short stacking energy: -185.962 Base-Backbone interact. energy: -0.042 local terms energy: -155.769623 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.011 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -627.846979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.846979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.974131 (E_RNA) where: Base-Base interactions energy: -473.764 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.020 local terms energy: -154.190174 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -609.922843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.922843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.347092 (E_RNA) where: Base-Base interactions energy: -447.919 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.221 local terms energy: -162.207726 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -45.187 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -606.450317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.450317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815007 (E_RNA) where: Base-Base interactions energy: -460.798 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.001 local terms energy: -146.016124 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.042 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: 397 Temperature: 1.250000 Total energy: -600.039083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213498 (E_RNA) where: Base-Base interactions energy: -461.113 where: short stacking energy: -173.679 Base-Backbone interact. energy: 1.948 local terms energy: -141.048524 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.722 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -580.534721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.534721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.705897 (E_RNA) where: Base-Base interactions energy: -449.189 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.002 local terms energy: -131.514800 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -46.785 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: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -599.699837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811430 (E_RNA) where: Base-Base interactions energy: -453.519 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.218 local terms energy: -146.217541 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -649.750175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.750175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.976967 (E_RNA) where: Base-Base interactions energy: -481.702 where: short stacking energy: -182.426 Base-Backbone interact. energy: -0.000 local terms energy: -168.274599 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.873 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -649.600148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.600148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.698778 (E_RNA) where: Base-Base interactions energy: -485.800 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.000 local terms energy: -163.898527 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.584 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -641.127146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.127146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.376881 (E_RNA) where: Base-Base interactions energy: -482.133 where: short stacking energy: -184.709 Base-Backbone interact. energy: -0.753 local terms energy: -158.490905 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -50.463 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: 398 Temperature: 1.050000 Total energy: -632.673970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.673970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.969166 (E_RNA) where: Base-Base interactions energy: -469.022 where: short stacking energy: -181.242 Base-Backbone interact. energy: -0.008 local terms energy: -165.012297 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.295 (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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -621.260588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.260588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.452837 (E_RNA) where: Base-Base interactions energy: -469.631 where: short stacking energy: -177.307 Base-Backbone interact. energy: -0.001 local terms energy: -152.515134 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -618.969553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.969553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.008796 (E_RNA) where: Base-Base interactions energy: -465.591 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.396 local terms energy: -153.021256 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.757 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: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -609.282105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.282105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315983 (E_RNA) where: Base-Base interactions energy: -454.120 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.002 local terms energy: -155.194260 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -51.002 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -604.793695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179473 (E_RNA) where: Base-Base interactions energy: -454.803 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.375453 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -579.829358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.829358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186450 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.028 local terms energy: -136.413325 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -47.588 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -586.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277623 (E_RNA) where: Base-Base interactions energy: -452.533 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.006 local terms energy: -133.738596 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -45.517 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -645.574430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.574430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.824948 (E_RNA) where: Base-Base interactions energy: -485.402 where: short stacking energy: -188.630 Base-Backbone interact. energy: -0.001 local terms energy: -160.421695 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -653.788227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.788227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.968000 (E_RNA) where: Base-Base interactions energy: -481.245 where: short stacking energy: -182.996 Base-Backbone interact. energy: 0.566 local terms energy: -173.289359 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -635.335852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.335852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.492948 (E_RNA) where: Base-Base interactions energy: -475.833 where: short stacking energy: -183.232 Base-Backbone interact. energy: -0.123 local terms energy: -159.536514 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -626.812832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.812832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.989335 (E_RNA) where: Base-Base interactions energy: -472.336 where: short stacking energy: -185.584 Base-Backbone interact. energy: -0.289 local terms energy: -157.951341 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -628.791007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.791007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.949721 (E_RNA) where: Base-Base interactions energy: -471.017 where: short stacking energy: -177.342 Base-Backbone interact. energy: -0.000 local terms energy: -157.932666 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -613.600595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.600595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.096024 (E_RNA) where: Base-Base interactions energy: -464.730 where: short stacking energy: -177.350 Base-Backbone interact. energy: -0.042 local terms energy: -149.323511 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -592.912454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.912454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021622 (E_RNA) where: Base-Base interactions energy: -453.472 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.315 local terms energy: -139.234818 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.420 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -586.190707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.190707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745920 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -155.483 Base-Backbone interact. energy: 0.210 local terms energy: -153.757172 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -603.966062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.966062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.340021 (E_RNA) where: Base-Base interactions energy: -462.972 where: short stacking energy: -175.927 Base-Backbone interact. energy: -0.003 local terms energy: -141.365006 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -590.487518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941373 (E_RNA) where: Base-Base interactions energy: -444.231 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.122 local terms energy: -146.587983 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -650.349356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.349356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.686852 (E_RNA) where: Base-Base interactions energy: -482.901 where: short stacking energy: -182.284 Base-Backbone interact. energy: -0.531 local terms energy: -167.255635 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -49.503 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: 400 Temperature: 0.950000 Total energy: -643.645219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.645219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.790674 (E_RNA) where: Base-Base interactions energy: -479.760 where: short stacking energy: -179.491 Base-Backbone interact. energy: -0.002 local terms energy: -164.027847 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -636.879066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.879066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.163603 (E_RNA) where: Base-Base interactions energy: -473.978 where: short stacking energy: -183.013 Base-Backbone interact. energy: -0.002 local terms energy: -163.183336 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -632.027607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.027607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.164699 (E_RNA) where: Base-Base interactions energy: -470.428 where: short stacking energy: -184.999 Base-Backbone interact. energy: -0.000 local terms energy: -161.736251 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -636.546550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.546550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.040834 (E_RNA) where: Base-Base interactions energy: -480.277 where: short stacking energy: -182.982 Base-Backbone interact. energy: -0.156 local terms energy: -156.608132 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -624.512553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.512553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.706481 (E_RNA) where: Base-Base interactions energy: -471.688 where: short stacking energy: -181.203 Base-Backbone interact. energy: -0.001 local terms energy: -153.017784 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -578.979075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033566 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.395 local terms energy: -140.928818 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -603.910697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.331870 (E_RNA) where: Base-Base interactions energy: -458.918 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.001 local terms energy: -145.413005 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.074 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: 400 Temperature: 1.300000 Total energy: -588.648209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.861636 (E_RNA) where: Base-Base interactions energy: -451.182 where: short stacking energy: -176.150 Base-Backbone interact. energy: -0.453 local terms energy: -137.226172 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -45.518 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -588.155336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.155336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383913 (E_RNA) where: Base-Base interactions energy: -453.299 where: short stacking energy: -175.004 Base-Backbone interact. energy: -1.214 local terms energy: -133.871100 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -46.227 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: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -651.616387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.616387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.699443 (E_RNA) where: Base-Base interactions energy: -485.805 where: short stacking energy: -187.123 Base-Backbone interact. energy: -0.000 local terms energy: -165.894490 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -49.870 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -642.095283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.095283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.409646 (E_RNA) where: Base-Base interactions energy: -481.545 where: short stacking energy: -183.757 Base-Backbone interact. energy: -0.075 local terms energy: -161.290185 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -638.684409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.684409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.239860 (E_RNA) where: Base-Base interactions energy: -469.615 where: short stacking energy: -178.240 Base-Backbone interact. energy: -0.001 local terms energy: -169.624021 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -628.804795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.804795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.144205 (E_RNA) where: Base-Base interactions energy: -472.505 where: short stacking energy: -176.712 Base-Backbone interact. energy: -0.001 local terms energy: -156.638254 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -48.539 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -631.263712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.263712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.653423 (E_RNA) where: Base-Base interactions energy: -475.442 where: short stacking energy: -183.915 Base-Backbone interact. energy: -0.330 local terms energy: -155.881441 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -49.719 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: 401 Temperature: 1.150000 Total energy: -616.584722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.584722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.956968 (E_RNA) where: Base-Base interactions energy: -465.476 where: short stacking energy: -179.502 Base-Backbone interact. energy: -0.293 local terms energy: -151.188398 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -591.337746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.337746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733468 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -164.854 Base-Backbone interact. energy: 0.135 local terms energy: -144.452372 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -586.719314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.719314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038588 (E_RNA) where: Base-Base interactions energy: -451.248 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.001 local terms energy: -135.789076 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -46.533 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: 401 Temperature: 1.300000 Total energy: -602.071564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.071564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.709954 (E_RNA) where: Base-Base interactions energy: -456.446 where: short stacking energy: -176.595 Base-Backbone interact. energy: -0.001 local terms energy: -146.263331 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -587.451345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.451345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.734118 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -174.983 Base-Backbone interact. energy: -0.924 local terms energy: -132.343135 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -49.006 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: 402 Temperature: 0.900000 Total energy: -651.241422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.241422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.319906 (E_RNA) where: Base-Base interactions energy: -486.417 where: short stacking energy: -184.913 Base-Backbone interact. energy: -0.003 local terms energy: -164.902616 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -649.713898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.713898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.814550 (E_RNA) where: Base-Base interactions energy: -481.830 where: short stacking energy: -186.445 Base-Backbone interact. energy: -0.298 local terms energy: -167.685960 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -50.417 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -644.153831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.153831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.537654 (E_RNA) where: Base-Base interactions energy: -478.193 where: short stacking energy: -185.124 Base-Backbone interact. energy: -0.478 local terms energy: -165.866760 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -646.713227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.713227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.893525 (E_RNA) where: Base-Base interactions energy: -475.327 where: short stacking energy: -181.730 Base-Backbone interact. energy: -0.657 local terms energy: -170.908854 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.335 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -633.307507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.307507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.634657 (E_RNA) where: Base-Base interactions energy: -471.081 where: short stacking energy: -180.373 Base-Backbone interact. energy: -0.640 local terms energy: -162.245315 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -619.335409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.335409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.513301 (E_RNA) where: Base-Base interactions energy: -463.819 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.001 local terms energy: -155.693167 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -600.794516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989944 (E_RNA) where: Base-Base interactions energy: -453.186 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.003 local terms energy: -147.800790 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -567.792771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392336 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.164 local terms energy: -133.311995 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -602.946465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.946465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.360686 (E_RNA) where: Base-Base interactions energy: -458.672 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.293 local terms energy: -144.395699 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -48.662 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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -597.055916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341644 (E_RNA) where: Base-Base interactions energy: -458.715 where: short stacking energy: -175.177 Base-Backbone interact. energy: -0.002 local terms energy: -138.624375 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -48.528 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -657.687909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.687909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.742170 (E_RNA) where: Base-Base interactions energy: -488.326 where: short stacking energy: -186.353 Base-Backbone interact. energy: -0.001 local terms energy: -169.414557 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.617 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -649.444497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.444497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.532765 (E_RNA) where: Base-Base interactions energy: -482.775 where: short stacking energy: -180.191 Base-Backbone interact. energy: -0.280 local terms energy: -166.686381 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -649.519080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.519080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.665379 (E_RNA) where: Base-Base interactions energy: -481.344 where: short stacking energy: -188.098 Base-Backbone interact. energy: -0.001 local terms energy: -168.320111 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.410 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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -627.649781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.649781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.875006 (E_RNA) where: Base-Base interactions energy: -474.592 where: short stacking energy: -179.447 Base-Backbone interact. energy: -0.001 local terms energy: -154.455084 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -618.397247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.397247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.672264 (E_RNA) where: Base-Base interactions energy: -468.872 where: short stacking energy: -182.352 Base-Backbone interact. energy: -0.024 local terms energy: -149.776280 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.791 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -619.096863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.096863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.285449 (E_RNA) where: Base-Base interactions energy: -467.392 where: short stacking energy: -179.112 Base-Backbone interact. energy: -0.128 local terms energy: -151.765779 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.552 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -608.048835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.048835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.405878 (E_RNA) where: Base-Base interactions energy: -463.558 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.747 local terms energy: -144.100598 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.212 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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -606.902203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.902203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.177116 (E_RNA) where: Base-Base interactions energy: -462.992 where: short stacking energy: -176.495 Base-Backbone interact. energy: -0.315 local terms energy: -143.870411 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -564.561726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.055092 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.116 local terms energy: -124.347124 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -39.369 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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -587.653303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.498249 (E_RNA) where: Base-Base interactions energy: -452.851 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.004 local terms energy: -135.643347 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -47.671 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: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -654.566776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.566776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.023602 (E_RNA) where: Base-Base interactions energy: -492.301 where: short stacking energy: -186.238 Base-Backbone interact. energy: -0.000 local terms energy: -163.050977 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -647.381383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.381383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.480575 (E_RNA) where: Base-Base interactions energy: -480.902 where: short stacking energy: -186.748 Base-Backbone interact. energy: -0.042 local terms energy: -166.536326 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -51.030 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: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -631.154113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.154113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.431884 (E_RNA) where: Base-Base interactions energy: -470.961 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.001 local terms energy: -161.819273 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -632.428732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.428732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.754202 (E_RNA) where: Base-Base interactions energy: -474.169 where: short stacking energy: -188.527 Base-Backbone interact. energy: -0.239 local terms energy: -158.346193 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -622.537366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.537366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.569525 (E_RNA) where: Base-Base interactions energy: -468.358 where: short stacking energy: -176.861 Base-Backbone interact. energy: -0.010 local terms energy: -154.200873 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.257 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: 404 Temperature: 1.150000 Total energy: -616.246646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.246646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.686293 (E_RNA) where: Base-Base interactions energy: -468.372 where: short stacking energy: -181.563 Base-Backbone interact. energy: -0.213 local terms energy: -148.100902 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -617.473707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.473707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.809772 (E_RNA) where: Base-Base interactions energy: -463.005 where: short stacking energy: -179.680 Base-Backbone interact. energy: -0.000 local terms energy: -154.804865 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -607.062423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.062423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077327 (E_RNA) where: Base-Base interactions energy: -447.838 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.238823 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -47.590 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -593.658465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.658465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.979293 (E_RNA) where: Base-Base interactions energy: -449.516 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.001 local terms energy: -144.462860 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -48.260 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -542.024093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.024093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480772 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -152.304 Base-Backbone interact. energy: 2.443 local terms energy: -117.352693 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -41.693 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -657.200987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.200987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.379832 (E_RNA) where: Base-Base interactions energy: -488.128 where: short stacking energy: -183.641 Base-Backbone interact. energy: -0.007 local terms energy: -169.245694 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -644.823018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.823018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.975709 (E_RNA) where: Base-Base interactions energy: -485.842 where: short stacking energy: -188.702 Base-Backbone interact. energy: -0.044 local terms energy: -159.089896 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.969 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: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -632.512693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.512693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.670960 (E_RNA) where: Base-Base interactions energy: -485.186 where: short stacking energy: -184.305 Base-Backbone interact. energy: 0.353 local terms energy: -149.608854 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -635.608654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.608654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.800703 (E_RNA) where: Base-Base interactions energy: -477.735 where: short stacking energy: -183.466 Base-Backbone interact. energy: -0.412 local terms energy: -157.652888 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.452 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -629.858006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.858006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.179488 (E_RNA) where: Base-Base interactions energy: -470.212 where: short stacking energy: -181.039 Base-Backbone interact. energy: -0.001 local terms energy: -159.966497 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -51.224 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: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -631.052782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.052782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.144034 (E_RNA) where: Base-Base interactions energy: -475.954 where: short stacking energy: -183.455 Base-Backbone interact. energy: -0.216 local terms energy: -154.973335 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.561 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -606.896812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.896812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313791 (E_RNA) where: Base-Base interactions energy: -463.503 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.008 local terms energy: -143.802781 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -609.518030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.518030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932323 (E_RNA) where: Base-Base interactions energy: -462.284 where: short stacking energy: -177.850 Base-Backbone interact. energy: -0.216 local terms energy: -147.432297 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.222 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -598.311924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.595384 (E_RNA) where: Base-Base interactions energy: -457.029 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.001 local terms energy: -141.565514 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -49.808 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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -555.829231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640917 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.060 local terms energy: -125.339025 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -40.053 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: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -656.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.970525 (E_RNA) where: Base-Base interactions energy: -492.622 where: short stacking energy: -189.077 Base-Backbone interact. energy: -0.297 local terms energy: -164.050780 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -636.010000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.010000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.267486 (E_RNA) where: Base-Base interactions energy: -485.105 where: short stacking energy: -184.341 Base-Backbone interact. energy: -0.006 local terms energy: -151.156371 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.731 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: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -643.793527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.793527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.957532 (E_RNA) where: Base-Base interactions energy: -475.815 where: short stacking energy: -180.046 Base-Backbone interact. energy: -1.534 local terms energy: -166.608498 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.233 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: 406 Temperature: 1.050000 Total energy: -634.908842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.908842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.072303 (E_RNA) where: Base-Base interactions energy: -485.236 where: short stacking energy: -185.322 Base-Backbone interact. energy: -0.002 local terms energy: -149.833833 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.896 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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -626.698793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.698793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.483841 (E_RNA) where: Base-Base interactions energy: -472.965 where: short stacking energy: -183.453 Base-Backbone interact. energy: -0.711 local terms energy: -153.807575 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -633.174698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.174698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.510099 (E_RNA) where: Base-Base interactions energy: -476.308 where: short stacking energy: -188.610 Base-Backbone interact. energy: -0.000 local terms energy: -157.201906 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -603.337591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.337591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019191 (E_RNA) where: Base-Base interactions energy: -465.090 where: short stacking energy: -179.239 Base-Backbone interact. energy: -0.041 local terms energy: -138.887977 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -595.607808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.904936 (E_RNA) where: Base-Base interactions energy: -462.581 where: short stacking energy: -178.866 Base-Backbone interact. energy: -0.001 local terms energy: -133.323618 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -560.961673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305892 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.007 local terms energy: -143.025962 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -586.201143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.201143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.448918 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.030 local terms energy: -137.538972 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -655.051930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.051930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.301218 (E_RNA) where: Base-Base interactions energy: -491.543 where: short stacking energy: -189.574 Base-Backbone interact. energy: -0.001 local terms energy: -163.888488 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -648.736965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.736965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.876193 (E_RNA) where: Base-Base interactions energy: -490.813 where: short stacking energy: -184.176 Base-Backbone interact. energy: -0.044 local terms energy: -158.018507 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -45.929 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -638.022636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.022636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.213535 (E_RNA) where: Base-Base interactions energy: -484.864 where: short stacking energy: -184.957 Base-Backbone interact. energy: -0.005 local terms energy: -154.660808 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -638.796678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.796678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.203974 (E_RNA) where: Base-Base interactions energy: -483.784 where: short stacking energy: -189.954 Base-Backbone interact. energy: -0.001 local terms energy: -155.419039 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.353 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -630.164194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.164194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.500040 (E_RNA) where: Base-Base interactions energy: -475.253 where: short stacking energy: -183.936 Base-Backbone interact. energy: -0.748 local terms energy: -156.217721 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -628.563098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.563098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.818403 (E_RNA) where: Base-Base interactions energy: -470.553 where: short stacking energy: -183.294 Base-Backbone interact. energy: -0.000 local terms energy: -158.265331 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -605.366958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751322 (E_RNA) where: Base-Base interactions energy: -456.672 where: short stacking energy: -175.873 Base-Backbone interact. energy: -0.001 local terms energy: -149.078147 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -562.690735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.129839 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.027 local terms energy: -125.648820 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -592.670594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951343 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.289 local terms energy: -148.185232 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -45.725 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -585.601604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701977 (E_RNA) where: Base-Base interactions energy: -449.072 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.000 local terms energy: -136.999350 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -646.419335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.419335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.453244 (E_RNA) where: Base-Base interactions energy: -483.287 where: short stacking energy: -183.898 Base-Backbone interact. energy: -0.336 local terms energy: -163.387343 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -646.598325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.598325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.729679 (E_RNA) where: Base-Base interactions energy: -481.667 where: short stacking energy: -183.729 Base-Backbone interact. energy: -0.000 local terms energy: -165.062075 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.896 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -627.278792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.278792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.494194 (E_RNA) where: Base-Base interactions energy: -480.804 where: short stacking energy: -179.170 Base-Backbone interact. energy: -0.001 local terms energy: -147.582910 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -634.468872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.886123 (E_RNA) where: Base-Base interactions energy: -477.035 where: short stacking energy: -187.087 Base-Backbone interact. energy: -0.587 local terms energy: -157.263883 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -625.063317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.063317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.602902 (E_RNA) where: Base-Base interactions energy: -462.054 where: short stacking energy: -180.700 Base-Backbone interact. energy: -0.616 local terms energy: -162.932221 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -623.175641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.175641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.832067 (E_RNA) where: Base-Base interactions energy: -468.498 where: short stacking energy: -181.037 Base-Backbone interact. energy: -0.007 local terms energy: -155.546738 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -583.074633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.228535 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.125 local terms energy: -144.046886 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -572.591952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.591952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.399473 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -160.816 Base-Backbone interact. energy: 0.059 local terms energy: -142.131976 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 1.808 (S_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: 408 Temperature: 1.300000 Total energy: -586.375023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.730182 (E_RNA) where: Base-Base interactions energy: -457.458 where: short stacking energy: -176.443 Base-Backbone interact. energy: 0.898 local terms energy: -130.940913 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -582.969781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.969781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458367 (E_RNA) where: Base-Base interactions energy: -446.590 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.160 local terms energy: -136.708403 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -46.809 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: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -650.622238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.622238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.834483 (E_RNA) where: Base-Base interactions energy: -487.638 where: short stacking energy: -186.961 Base-Backbone interact. energy: -0.002 local terms energy: -163.194597 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -654.573818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.573818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.712115 (E_RNA) where: Base-Base interactions energy: -488.409 where: short stacking energy: -186.380 Base-Backbone interact. energy: -0.001 local terms energy: -166.302423 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -630.844063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.844063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.018386 (E_RNA) where: Base-Base interactions energy: -469.581 where: short stacking energy: -180.531 Base-Backbone interact. energy: -0.129 local terms energy: -161.945341 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -637.020926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.020926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.140900 (E_RNA) where: Base-Base interactions energy: -485.476 where: short stacking energy: -181.590 Base-Backbone interact. energy: -0.212 local terms energy: -151.453061 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.548 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: 409 Temperature: 1.100000 Total energy: -626.107504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.107504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.263736 (E_RNA) where: Base-Base interactions energy: -473.302 where: short stacking energy: -180.595 Base-Backbone interact. energy: -0.486 local terms energy: -152.475577 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.445 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: 409 Temperature: 1.150000 Total energy: -601.479682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.479682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.578999 (E_RNA) where: Base-Base interactions energy: -460.969 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.043 local terms energy: -142.251069 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -603.533133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.213372 (E_RNA) where: Base-Base interactions energy: -455.264 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.008 local terms energy: -152.801961 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -599.026031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255520 (E_RNA) where: Base-Base interactions energy: -454.889 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.206 local terms energy: -145.514378 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -557.713920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152865 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.171 local terms energy: -123.096218 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -586.093110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.762296 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.002 local terms energy: -147.704276 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -656.026420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.026420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.124142 (E_RNA) where: Base-Base interactions energy: -492.652 where: short stacking energy: -189.717 Base-Backbone interact. energy: -0.157 local terms energy: -163.315004 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -52.043 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: 410 Temperature: 0.950000 Total energy: -648.826745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.826745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.888925 (E_RNA) where: Base-Base interactions energy: -485.785 where: short stacking energy: -186.756 Base-Backbone interact. energy: -0.042 local terms energy: -163.061879 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.671 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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -635.621854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.621854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.861227 (E_RNA) where: Base-Base interactions energy: -467.183 where: short stacking energy: -178.136 Base-Backbone interact. energy: -0.167 local terms energy: -168.511265 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.890 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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -630.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.195624 (E_RNA) where: Base-Base interactions energy: -464.567 where: short stacking energy: -179.090 Base-Backbone interact. energy: -0.001 local terms energy: -167.779798 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -611.603727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.603727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773319 (E_RNA) where: Base-Base interactions energy: -460.706 where: short stacking energy: -176.257 Base-Backbone interact. energy: -0.007 local terms energy: -151.060062 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -624.603585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.603585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.952129 (E_RNA) where: Base-Base interactions energy: -469.752 where: short stacking energy: -182.142 Base-Backbone interact. energy: -0.000 local terms energy: -155.199507 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.719 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -615.021896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.021896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.225946 (E_RNA) where: Base-Base interactions energy: -462.128 where: short stacking energy: -176.718 Base-Backbone interact. energy: -0.630 local terms energy: -152.883856 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -597.978905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.317659 (E_RNA) where: Base-Base interactions energy: -454.398 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.001 local terms energy: -144.380861 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -596.348881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.457172 (E_RNA) where: Base-Base interactions energy: -463.627 where: short stacking energy: -179.746 Base-Backbone interact. energy: -0.005 local terms energy: -132.824281 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -47.828 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: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -538.373560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.373560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.157547 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.018 local terms energy: -130.691879 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -34.060 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -650.283554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.283554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.343337 (E_RNA) where: Base-Base interactions energy: -492.477 where: short stacking energy: -187.105 Base-Backbone interact. energy: -0.001 local terms energy: -157.865200 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.127 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -637.341520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.341520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.569221 (E_RNA) where: Base-Base interactions energy: -479.661 where: short stacking energy: -184.103 Base-Backbone interact. energy: -0.577 local terms energy: -157.331387 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -644.223595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.223595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.363772 (E_RNA) where: Base-Base interactions energy: -482.486 where: short stacking energy: -183.082 Base-Backbone interact. energy: -0.212 local terms energy: -161.665075 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.444 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -642.046999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.046999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.262387 (E_RNA) where: Base-Base interactions energy: -487.273 where: short stacking energy: -186.779 Base-Backbone interact. energy: -0.001 local terms energy: -154.988168 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -621.744180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.744180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.856724 (E_RNA) where: Base-Base interactions energy: -468.943 where: short stacking energy: -182.932 Base-Backbone interact. energy: -0.001 local terms energy: -152.913477 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -49.254 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: 411 Temperature: 1.150000 Total energy: -610.158646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.612479 (E_RNA) where: Base-Base interactions energy: -463.885 where: short stacking energy: -178.666 Base-Backbone interact. energy: -0.415 local terms energy: -146.429287 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -616.392494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.392494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.741994 (E_RNA) where: Base-Base interactions energy: -469.207 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.000 local terms energy: -147.534979 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -605.190897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.190897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328165 (E_RNA) where: Base-Base interactions energy: -458.975 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.003 local terms energy: -146.350391 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.388 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: 411 Temperature: 1.300000 Total energy: -581.441718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.441718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637759 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.001 local terms energy: -144.572192 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -526.777167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.777167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.403188 (E_RNA) where: Base-Base interactions energy: -400.300 where: short stacking energy: -141.642 Base-Backbone interact. energy: 0.740 local terms energy: -127.843396 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -36.029 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -653.123818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.123818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.574520 (E_RNA) where: Base-Base interactions energy: -484.941 where: short stacking energy: -180.422 Base-Backbone interact. energy: -0.002 local terms energy: -168.632216 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -652.069560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.069560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.323391 (E_RNA) where: Base-Base interactions energy: -479.344 where: short stacking energy: -178.969 Base-Backbone interact. energy: -0.000 local terms energy: -172.978705 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -645.617236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.617236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.018422 (E_RNA) where: Base-Base interactions energy: -491.986 where: short stacking energy: -192.466 Base-Backbone interact. energy: -0.041 local terms energy: -153.991615 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -624.461136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.461136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.644898 (E_RNA) where: Base-Base interactions energy: -473.381 where: short stacking energy: -179.722 Base-Backbone interact. energy: -0.053 local terms energy: -151.211086 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -617.487661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.487661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.839101 (E_RNA) where: Base-Base interactions energy: -462.287 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.000 local terms energy: -156.634769 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -619.308341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.452733 (E_RNA) where: Base-Base interactions energy: -471.715 where: short stacking energy: -176.510 Base-Backbone interact. energy: -0.002 local terms energy: -147.736170 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -48.723 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: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -611.486847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.486847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.973012 (E_RNA) where: Base-Base interactions energy: -456.560 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.002 local terms energy: -155.411341 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.406 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -606.675645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.675645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.063110 (E_RNA) where: Base-Base interactions energy: -469.220 where: short stacking energy: -177.940 Base-Backbone interact. energy: -0.002 local terms energy: -137.841183 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -47.068 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: 412 Temperature: 1.300000 Total energy: -595.660395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461912 (E_RNA) where: Base-Base interactions energy: -456.483 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.195 local terms energy: -140.021883 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -528.791497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.791497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.616100 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -146.088 Base-Backbone interact. energy: 0.149 local terms energy: -125.593826 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -639.242084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.242084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.493417 (E_RNA) where: Base-Base interactions energy: -481.695 where: short stacking energy: -183.516 Base-Backbone interact. energy: -0.571 local terms energy: -157.227083 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -641.344305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.344305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.615285 (E_RNA) where: Base-Base interactions energy: -478.163 where: short stacking energy: -183.089 Base-Backbone interact. energy: -0.002 local terms energy: -163.450300 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.101 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -635.989322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.989322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.492052 (E_RNA) where: Base-Base interactions energy: -475.283 where: short stacking energy: -180.316 Base-Backbone interact. energy: -0.005 local terms energy: -161.203824 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -626.695340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.695340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.144680 (E_RNA) where: Base-Base interactions energy: -472.748 where: short stacking energy: -183.228 Base-Backbone interact. energy: -0.006 local terms energy: -154.391194 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -619.164612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.164612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.256682 (E_RNA) where: Base-Base interactions energy: -466.193 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.238 local terms energy: -153.749095 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -619.898162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.898162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.299620 (E_RNA) where: Base-Base interactions energy: -459.561 where: short stacking energy: -180.370 Base-Backbone interact. energy: -0.011 local terms energy: -160.727375 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -605.154851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681818 (E_RNA) where: Base-Base interactions energy: -456.847 where: short stacking energy: -175.605 Base-Backbone interact. energy: -0.002 local terms energy: -149.819656 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -609.472052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.472052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.865230 (E_RNA) where: Base-Base interactions energy: -464.553 where: short stacking energy: -178.185 Base-Backbone interact. energy: -0.159 local terms energy: -145.153604 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -47.631 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -598.601988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252885 (E_RNA) where: Base-Base interactions energy: -450.957 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.007 local terms energy: -148.288198 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -518.150631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.949133 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.480 local terms energy: -112.453632 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -651.339589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.339589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.520363 (E_RNA) where: Base-Base interactions energy: -484.604 where: short stacking energy: -183.060 Base-Backbone interact. energy: -0.001 local terms energy: -166.916086 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -636.193247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.193247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.421575 (E_RNA) where: Base-Base interactions energy: -481.081 where: short stacking energy: -182.005 Base-Backbone interact. energy: -0.004 local terms energy: -155.336894 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -633.749539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.749539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.365841 (E_RNA) where: Base-Base interactions energy: -477.623 where: short stacking energy: -184.687 Base-Backbone interact. energy: -0.204 local terms energy: -156.539472 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -632.544499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.544499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.075762 (E_RNA) where: Base-Base interactions energy: -472.061 where: short stacking energy: -179.445 Base-Backbone interact. energy: -0.006 local terms energy: -161.009111 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.986 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: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -627.703914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.703914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.084921 (E_RNA) where: Base-Base interactions energy: -475.055 where: short stacking energy: -179.418 Base-Backbone interact. energy: -0.003 local terms energy: -153.027427 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -48.954 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -613.429805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.429805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.689281 (E_RNA) where: Base-Base interactions energy: -463.461 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.001 local terms energy: -150.226978 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -47.839 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -607.379984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885455 (E_RNA) where: Base-Base interactions energy: -452.512 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.157 local terms energy: -155.216480 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -603.040292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.061832 (E_RNA) where: Base-Base interactions energy: -450.692 where: short stacking energy: -176.096 Base-Backbone interact. energy: -0.004 local terms energy: -154.033961 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -610.249690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.249690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.343160 (E_RNA) where: Base-Base interactions energy: -468.054 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.002 local terms energy: -143.538997 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -524.103311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.176890 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -145.632 Base-Backbone interact. energy: 0.562 local terms energy: -131.651033 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -655.270183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.270183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.561153 (E_RNA) where: Base-Base interactions energy: -481.862 where: short stacking energy: -188.651 Base-Backbone interact. energy: -0.044 local terms energy: -173.655684 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -641.426132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.426132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.836000 (E_RNA) where: Base-Base interactions energy: -483.286 where: short stacking energy: -185.087 Base-Backbone interact. energy: -0.003 local terms energy: -158.546729 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.598 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -632.462156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.462156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.637431 (E_RNA) where: Base-Base interactions energy: -475.264 where: short stacking energy: -180.168 Base-Backbone interact. energy: -0.157 local terms energy: -157.357535 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -620.712503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.712503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.995025 (E_RNA) where: Base-Base interactions energy: -468.132 where: short stacking energy: -181.148 Base-Backbone interact. energy: -0.174 local terms energy: -152.689668 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -637.846118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.846118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.016892 (E_RNA) where: Base-Base interactions energy: -476.021 where: short stacking energy: -183.107 Base-Backbone interact. energy: -0.004 local terms energy: -161.991611 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -624.019176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.019176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.420951 (E_RNA) where: Base-Base interactions energy: -463.393 where: short stacking energy: -176.335 Base-Backbone interact. energy: -0.000 local terms energy: -161.027246 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.745 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -602.774946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047220 (E_RNA) where: Base-Base interactions energy: -455.866 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.046 local terms energy: -147.134695 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -44.370 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -617.804381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.804381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.070602 (E_RNA) where: Base-Base interactions energy: -474.114 where: short stacking energy: -178.837 Base-Backbone interact. energy: -0.005 local terms energy: -145.022434 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -593.920709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.769646 (E_RNA) where: Base-Base interactions energy: -455.187 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -139.687317 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -547.251574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.251574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.197730 (E_RNA) where: Base-Base interactions energy: -413.530 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.269 local terms energy: -134.398382 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -648.801541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.801541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.016638 (E_RNA) where: Base-Base interactions energy: -490.635 where: short stacking energy: -185.261 Base-Backbone interact. energy: -0.000 local terms energy: -158.381178 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -647.793448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.793448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.885846 (E_RNA) where: Base-Base interactions energy: -487.408 where: short stacking energy: -183.720 Base-Backbone interact. energy: -0.002 local terms energy: -160.476151 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -48.267 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -635.413119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.413119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.577049 (E_RNA) where: Base-Base interactions energy: -481.171 where: short stacking energy: -183.672 Base-Backbone interact. energy: -0.123 local terms energy: -154.283504 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -50.234 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -622.735958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.735958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.028869 (E_RNA) where: Base-Base interactions energy: -472.116 where: short stacking energy: -179.595 Base-Backbone interact. energy: -0.081 local terms energy: -154.731121 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -623.125413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.125413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.157894 (E_RNA) where: Base-Base interactions energy: -467.551 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.002 local terms energy: -155.605337 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.732 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -627.246140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.246140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.611735 (E_RNA) where: Base-Base interactions energy: -474.987 where: short stacking energy: -183.386 Base-Backbone interact. energy: -0.044 local terms energy: -152.580767 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -603.924628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457650 (E_RNA) where: Base-Base interactions energy: -460.468 where: short stacking energy: -177.947 Base-Backbone interact. energy: -0.244 local terms energy: -144.621504 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -593.698635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424235 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.290 local terms energy: -148.844646 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -603.473008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.908863 (E_RNA) where: Base-Base interactions energy: -456.713 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.239 local terms energy: -148.029710 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -540.424560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.424560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.336795 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.137 local terms energy: -124.173234 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -655.695179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.695179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.050356 (E_RNA) where: Base-Base interactions energy: -488.092 where: short stacking energy: -186.079 Base-Backbone interact. energy: -0.123 local terms energy: -167.835681 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -49.894 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: 417 Temperature: 0.950000 Total energy: -633.449389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.449389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.718326 (E_RNA) where: Base-Base interactions energy: -480.938 where: short stacking energy: -185.701 Base-Backbone interact. energy: -0.001 local terms energy: -152.779447 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -646.374890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.374890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.489295 (E_RNA) where: Base-Base interactions energy: -481.585 where: short stacking energy: -182.642 Base-Backbone interact. energy: -0.156 local terms energy: -164.954802 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -630.523161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.523161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.012597 (E_RNA) where: Base-Base interactions energy: -478.722 where: short stacking energy: -180.647 Base-Backbone interact. energy: -0.560 local terms energy: -154.761298 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -621.830289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.830289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.049822 (E_RNA) where: Base-Base interactions energy: -463.496 where: short stacking energy: -176.847 Base-Backbone interact. energy: -0.122 local terms energy: -158.432010 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.546 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -618.220318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.220318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.732130 (E_RNA) where: Base-Base interactions energy: -466.720 where: short stacking energy: -178.902 Base-Backbone interact. energy: -0.281 local terms energy: -151.730825 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -611.443351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.443351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.216480 (E_RNA) where: Base-Base interactions energy: -458.531 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.002 local terms energy: -153.682985 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -595.970804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356407 (E_RNA) where: Base-Base interactions energy: -448.145 where: short stacking energy: -177.543 Base-Backbone interact. energy: -0.211 local terms energy: -148.000242 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -588.744276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.744276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924898 (E_RNA) where: Base-Base interactions energy: -455.238 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.011 local terms energy: -136.447769 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -514.811452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.811452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.042484 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -142.359 Base-Backbone interact. energy: 0.728 local terms energy: -127.055388 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -659.393744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.393744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.689570 (E_RNA) where: Base-Base interactions energy: -492.464 where: short stacking energy: -189.271 Base-Backbone interact. energy: -0.000 local terms energy: -167.225063 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.126 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -641.909530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.909530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.181395 (E_RNA) where: Base-Base interactions energy: -480.779 where: short stacking energy: -184.283 Base-Backbone interact. energy: -0.000 local terms energy: -162.167449 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -652.291060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.291060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.325217 (E_RNA) where: Base-Base interactions energy: -480.421 where: short stacking energy: -182.493 Base-Backbone interact. energy: -0.494 local terms energy: -171.409593 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -619.593900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.593900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.695161 (E_RNA) where: Base-Base interactions energy: -476.991 where: short stacking energy: -184.082 Base-Backbone interact. energy: -0.006 local terms energy: -146.136271 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -623.939154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.939154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.242055 (E_RNA) where: Base-Base interactions energy: -468.792 where: short stacking energy: -179.288 Base-Backbone interact. energy: -0.282 local terms energy: -155.167876 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -618.111700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.111700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.502260 (E_RNA) where: Base-Base interactions energy: -468.663 where: short stacking energy: -181.782 Base-Backbone interact. energy: -0.001 local terms energy: -149.837567 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.994 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -595.121583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.121583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359800 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.167 local terms energy: -152.209965 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -608.460044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.460044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.810808 (E_RNA) where: Base-Base interactions energy: -464.852 where: short stacking energy: -176.458 Base-Backbone interact. energy: 0.113 local terms energy: -144.071943 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.513 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -604.084886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.084886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.580335 (E_RNA) where: Base-Base interactions energy: -452.304 where: short stacking energy: -175.971 Base-Backbone interact. energy: -0.046 local terms energy: -152.875356 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -537.715703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.715703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961768 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -153.569 Base-Backbone interact. energy: 2.887 local terms energy: -125.420771 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -655.776769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.776769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.949735 (E_RNA) where: Base-Base interactions energy: -485.142 where: short stacking energy: -184.829 Base-Backbone interact. energy: -0.252 local terms energy: -170.555084 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -52.454 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: 419 Temperature: 0.950000 Total energy: -649.488432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.488432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.621552 (E_RNA) where: Base-Base interactions energy: -486.024 where: short stacking energy: -189.439 Base-Backbone interact. energy: -0.001 local terms energy: -163.595783 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.214 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -635.780607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.780607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.867164 (E_RNA) where: Base-Base interactions energy: -473.063 where: short stacking energy: -178.997 Base-Backbone interact. energy: -0.280 local terms energy: -162.523974 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.143 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -624.377267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.377267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.659895 (E_RNA) where: Base-Base interactions energy: -471.311 where: short stacking energy: -176.550 Base-Backbone interact. energy: -0.001 local terms energy: -153.348326 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -629.304526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.304526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.602376 (E_RNA) where: Base-Base interactions energy: -481.356 where: short stacking energy: -184.224 Base-Backbone interact. energy: -0.001 local terms energy: -150.971409 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -616.646241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.646241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.814752 (E_RNA) where: Base-Base interactions energy: -463.871 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.001 local terms energy: -153.127830 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -621.353582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.353582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.680743 (E_RNA) where: Base-Base interactions energy: -457.261 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.157 local terms energy: -164.263076 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -610.265597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.265597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.537901 (E_RNA) where: Base-Base interactions energy: -465.465 where: short stacking energy: -177.032 Base-Backbone interact. energy: -0.042 local terms energy: -145.031138 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -595.108845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589671 (E_RNA) where: Base-Base interactions energy: -452.519 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.214 local terms energy: -144.643084 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -516.731617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.731617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.946611 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -146.125 Base-Backbone interact. energy: 1.083 local terms energy: -130.739220 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -656.637807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.637807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.733267 (E_RNA) where: Base-Base interactions energy: -479.405 where: short stacking energy: -183.950 Base-Backbone interact. energy: -0.575 local terms energy: -176.753069 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -51.944 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -647.539348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.539348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.057099 (E_RNA) where: Base-Base interactions energy: -485.781 where: short stacking energy: -191.480 Base-Backbone interact. energy: -0.042 local terms energy: -162.234330 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -642.090628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.090628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.190135 (E_RNA) where: Base-Base interactions energy: -484.077 where: short stacking energy: -186.725 Base-Backbone interact. energy: -0.051 local terms energy: -158.062601 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.990 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -638.429008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.429008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.541024 (E_RNA) where: Base-Base interactions energy: -482.851 where: short stacking energy: -182.622 Base-Backbone interact. energy: -0.329 local terms energy: -155.361095 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.711 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -625.946480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.946480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.243196 (E_RNA) where: Base-Base interactions energy: -466.492 where: short stacking energy: -178.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.831055 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.297 (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: 420 Temperature: 1.150000 Total energy: -628.311396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.311396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.721790 (E_RNA) where: Base-Base interactions energy: -466.553 where: short stacking energy: -172.658 Base-Backbone interact. energy: 1.528 local terms energy: -164.167701 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -601.392318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169745 (E_RNA) where: Base-Base interactions energy: -456.213 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.212 local terms energy: -145.744363 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -48.495 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -602.320421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.320421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750345 (E_RNA) where: Base-Base interactions energy: -454.793 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.002 local terms energy: -147.955826 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -50.625 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -587.731821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915815 (E_RNA) where: Base-Base interactions energy: -461.020 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.002 local terms energy: -126.893091 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -48.503 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -528.018341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.018341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520432 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -152.661 Base-Backbone interact. energy: 0.350 local terms energy: -129.171613 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -653.124996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.124996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.345695 (E_RNA) where: Base-Base interactions energy: -485.170 where: short stacking energy: -185.980 Base-Backbone interact. energy: -0.000 local terms energy: -168.175292 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -647.438506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.438506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.502455 (E_RNA) where: Base-Base interactions energy: -475.478 where: short stacking energy: -181.519 Base-Backbone interact. energy: -0.044 local terms energy: -171.980879 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -52.278 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -630.632972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.632972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.468565 (E_RNA) where: Base-Base interactions energy: -471.553 where: short stacking energy: -184.543 Base-Backbone interact. energy: -0.123 local terms energy: -159.792382 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -639.184833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.184833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.419716 (E_RNA) where: Base-Base interactions energy: -473.964 where: short stacking energy: -184.606 Base-Backbone interact. energy: -0.413 local terms energy: -169.730625 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -629.136474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.136474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.976563 (E_RNA) where: Base-Base interactions energy: -462.600 where: short stacking energy: -180.948 Base-Backbone interact. energy: -0.004 local terms energy: -167.372520 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -615.406660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.406660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.497888 (E_RNA) where: Base-Base interactions energy: -466.057 where: short stacking energy: -177.272 Base-Backbone interact. energy: -0.162 local terms energy: -149.316230 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -608.469755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.469755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577458 (E_RNA) where: Base-Base interactions energy: -463.784 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.005 local terms energy: -144.788435 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -49.088 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -601.721182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.721182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.005587 (E_RNA) where: Base-Base interactions energy: -460.541 where: short stacking energy: -177.939 Base-Backbone interact. energy: -0.000 local terms energy: -141.680036 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -602.216787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.559354 (E_RNA) where: Base-Base interactions energy: -450.426 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.523 local terms energy: -151.610744 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.602 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -521.016016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.016016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.530987 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.685 local terms energy: -117.939457 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.515 (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: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -659.154092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.154092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.338316 (E_RNA) where: Base-Base interactions energy: -488.749 where: short stacking energy: -189.068 Base-Backbone interact. energy: -0.278 local terms energy: -170.326760 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.184 (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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -641.811637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.811637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.088868 (E_RNA) where: Base-Base interactions energy: -484.917 where: short stacking energy: -185.214 Base-Backbone interact. energy: -0.156 local terms energy: -157.015607 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -48.628 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: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -638.804013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.804013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.133574 (E_RNA) where: Base-Base interactions energy: -483.984 where: short stacking energy: -185.163 Base-Backbone interact. energy: -0.342 local terms energy: -155.578588 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -622.990284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.990284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.259659 (E_RNA) where: Base-Base interactions energy: -463.311 where: short stacking energy: -180.117 Base-Backbone interact. energy: -0.005 local terms energy: -159.943279 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -627.286502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.286502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.388313 (E_RNA) where: Base-Base interactions energy: -465.918 where: short stacking energy: -177.294 Base-Backbone interact. energy: 0.023 local terms energy: -161.702447 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -628.853323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.853323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.452906 (E_RNA) where: Base-Base interactions energy: -472.047 where: short stacking energy: -179.020 Base-Backbone interact. energy: -0.213 local terms energy: -157.193476 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -607.898159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.290458 (E_RNA) where: Base-Base interactions energy: -457.237 where: short stacking energy: -178.243 Base-Backbone interact. energy: -0.290 local terms energy: -150.763291 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -602.903204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.903204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298790 (E_RNA) where: Base-Base interactions energy: -459.049 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.000 local terms energy: -145.142493 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -592.558313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.558313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044467 (E_RNA) where: Base-Base interactions energy: -446.512 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.124 local terms energy: -146.633992 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -508.733009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.733009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.759302 (E_RNA) where: Base-Base interactions energy: -384.647 where: short stacking energy: -136.228 Base-Backbone interact. energy: -0.900 local terms energy: -126.212293 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -655.473885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.473885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.852762 (E_RNA) where: Base-Base interactions energy: -488.121 where: short stacking energy: -183.852 Base-Backbone interact. energy: -0.122 local terms energy: -167.787308 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -642.206567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.206567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.383762 (E_RNA) where: Base-Base interactions energy: -474.363 where: short stacking energy: -180.266 Base-Backbone interact. energy: -0.023 local terms energy: -168.157184 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.177 (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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -632.587837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.587837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.024132 (E_RNA) where: Base-Base interactions energy: -474.908 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.486 local terms energy: -157.707738 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -627.176677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.176677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.405244 (E_RNA) where: Base-Base interactions energy: -470.587 where: short stacking energy: -179.196 Base-Backbone interact. energy: -0.002 local terms energy: -156.816183 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.238 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: 423 Temperature: 1.100000 Total energy: -613.368543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.368543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.635410 (E_RNA) where: Base-Base interactions energy: -467.845 where: short stacking energy: -177.595 Base-Backbone interact. energy: -0.001 local terms energy: -146.043947 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -628.772740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.772740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.871595 (E_RNA) where: Base-Base interactions energy: -472.722 where: short stacking energy: -179.517 Base-Backbone interact. energy: -0.122 local terms energy: -156.027737 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -46.379 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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -612.179929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.179929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466733 (E_RNA) where: Base-Base interactions energy: -471.068 where: short stacking energy: -179.736 Base-Backbone interact. energy: -0.280 local terms energy: -141.118373 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -599.529914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711000 (E_RNA) where: Base-Base interactions energy: -455.108 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.042 local terms energy: -144.593239 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -606.635920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000282 (E_RNA) where: Base-Base interactions energy: -469.635 where: short stacking energy: -179.288 Base-Backbone interact. energy: -0.041 local terms energy: -137.759466 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -515.420060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.420060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501328 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -142.658 Base-Backbone interact. energy: 1.562 local terms energy: -125.122537 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -646.851631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.851631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.429297 (E_RNA) where: Base-Base interactions energy: -484.644 where: short stacking energy: -185.462 Base-Backbone interact. energy: -0.043 local terms energy: -162.742494 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.520 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: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -646.397170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.397170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.451155 (E_RNA) where: Base-Base interactions energy: -482.519 where: short stacking energy: -185.273 Base-Backbone interact. energy: -0.001 local terms energy: -164.167214 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -636.592159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.592159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.777877 (E_RNA) where: Base-Base interactions energy: -476.009 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.042 local terms energy: -160.727584 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -631.591568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.591568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.671253 (E_RNA) where: Base-Base interactions energy: -477.094 where: short stacking energy: -184.163 Base-Backbone interact. energy: -0.000 local terms energy: -154.763818 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -624.150747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.150747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.345130 (E_RNA) where: Base-Base interactions energy: -466.222 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.280 local terms energy: -157.842823 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.179 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -617.212505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.212505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.496875 (E_RNA) where: Base-Base interactions energy: -462.898 where: short stacking energy: -181.802 Base-Backbone interact. energy: -0.041 local terms energy: -154.557640 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.766 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -613.745856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.745856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.265716 (E_RNA) where: Base-Base interactions energy: -462.996 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.962 local terms energy: -150.307920 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.823 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -594.283685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.283685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744938 (E_RNA) where: Base-Base interactions energy: -461.043 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.001 local terms energy: -133.701649 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -597.016689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.016689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179118 (E_RNA) where: Base-Base interactions energy: -458.045 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.001 local terms energy: -139.549030 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -500.905864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.905864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.873945 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.243 local terms energy: -122.260590 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -652.300045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.300045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.492837 (E_RNA) where: Base-Base interactions energy: -489.600 where: short stacking energy: -188.198 Base-Backbone interact. energy: -0.002 local terms energy: -162.891128 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -643.236801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.236801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.334113 (E_RNA) where: Base-Base interactions energy: -473.757 where: short stacking energy: -177.237 Base-Backbone interact. energy: -0.016 local terms energy: -169.561161 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.472 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: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -638.748644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.748644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.178819 (E_RNA) where: Base-Base interactions energy: -473.078 where: short stacking energy: -181.325 Base-Backbone interact. energy: -0.041 local terms energy: -166.210017 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.430 (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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -633.610830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.610830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.931455 (E_RNA) where: Base-Base interactions energy: -468.652 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.001 local terms energy: -165.278627 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -630.027676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.027676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.641073 (E_RNA) where: Base-Base interactions energy: -476.811 where: short stacking energy: -179.807 Base-Backbone interact. energy: -0.240 local terms energy: -154.135660 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -618.756393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.756393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.944516 (E_RNA) where: Base-Base interactions energy: -463.349 where: short stacking energy: -179.127 Base-Backbone interact. energy: -0.003 local terms energy: -155.592202 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.150 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: 425 Temperature: 1.200000 Total energy: -605.332442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.457273 (E_RNA) where: Base-Base interactions energy: -459.621 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -145.835364 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -46.951 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -604.553999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.001595 (E_RNA) where: Base-Base interactions energy: -454.298 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.042 local terms energy: -151.529038 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -594.354422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005627 (E_RNA) where: Base-Base interactions energy: -449.866 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.241 local terms energy: -144.898476 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -479.147683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.147683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487714 (E_RNA) where: Base-Base interactions energy: -350.073 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.028 local terms energy: -136.386236 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -649.605653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.605653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.634290 (E_RNA) where: Base-Base interactions energy: -475.180 where: short stacking energy: -181.142 Base-Backbone interact. energy: -0.001 local terms energy: -174.453499 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -651.242671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.242671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.242671 (E_RNA) where: Base-Base interactions energy: -482.948 where: short stacking energy: -183.078 Base-Backbone interact. energy: -0.041 local terms energy: -168.253839 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.604 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -641.522373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.522373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.932061 (E_RNA) where: Base-Base interactions energy: -481.804 where: short stacking energy: -184.097 Base-Backbone interact. energy: -0.126 local terms energy: -160.002003 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.789 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -637.743199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.743199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.955309 (E_RNA) where: Base-Base interactions energy: -477.849 where: short stacking energy: -182.958 Base-Backbone interact. energy: -0.158 local terms energy: -159.948623 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.407 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: 426 Temperature: 1.100000 Total energy: -627.077345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.077345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.141333 (E_RNA) where: Base-Base interactions energy: -470.474 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.301 local terms energy: -156.366857 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -51.743 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -625.093766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.093766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.439669 (E_RNA) where: Base-Base interactions energy: -456.856 where: short stacking energy: -177.864 Base-Backbone interact. energy: -0.002 local terms energy: -168.581309 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -50.639 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -628.459952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.459952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.850179 (E_RNA) where: Base-Base interactions energy: -467.528 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.002 local terms energy: -161.320767 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.670 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -594.378799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797918 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.000 local terms energy: -150.032794 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -594.949023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728487 (E_RNA) where: Base-Base interactions energy: -456.502 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.005 local terms energy: -139.221452 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -47.886 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -505.267438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.267438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.472714 (E_RNA) where: Base-Base interactions energy: -384.651 where: short stacking energy: -145.688 Base-Backbone interact. energy: 2.697 local terms energy: -127.518063 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 4.205 (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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -644.450289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.450289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.632774 (E_RNA) where: Base-Base interactions energy: -485.715 where: short stacking energy: -186.239 Base-Backbone interact. energy: -0.009 local terms energy: -158.909373 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -48.934 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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -644.738684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.738684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.086185 (E_RNA) where: Base-Base interactions energy: -473.395 where: short stacking energy: -181.517 Base-Backbone interact. energy: -0.212 local terms energy: -171.479305 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -642.567637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.567637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.775210 (E_RNA) where: Base-Base interactions energy: -472.142 where: short stacking energy: -183.461 Base-Backbone interact. energy: -0.001 local terms energy: -171.195518 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -625.085880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.085880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.446181 (E_RNA) where: Base-Base interactions energy: -470.356 where: short stacking energy: -180.175 Base-Backbone interact. energy: 0.586 local terms energy: -155.675536 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -48.465 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -625.029817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.029817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.291861 (E_RNA) where: Base-Base interactions energy: -469.024 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.122 local terms energy: -156.145230 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.877 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: 427 Temperature: 1.150000 Total energy: -624.783564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.783564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.027497 (E_RNA) where: Base-Base interactions energy: -482.458 where: short stacking energy: -186.973 Base-Backbone interact. energy: -0.174 local terms energy: -142.395469 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -50.728 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -598.728544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.728544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259551 (E_RNA) where: Base-Base interactions energy: -460.638 where: short stacking energy: -179.244 Base-Backbone interact. energy: 1.004 local terms energy: -139.626401 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -47.220 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -594.778428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879391 (E_RNA) where: Base-Base interactions energy: -456.396 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.085 local terms energy: -138.398931 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -48.465 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: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -602.140130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.140130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541542 (E_RNA) where: Base-Base interactions energy: -455.527 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.001 local terms energy: -147.014216 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.973 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: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -511.801586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.801586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234394 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -148.165 Base-Backbone interact. energy: 5.920 local terms energy: -128.633484 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -651.177732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.177732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.538824 (E_RNA) where: Base-Base interactions energy: -479.792 where: short stacking energy: -186.545 Base-Backbone interact. energy: -0.212 local terms energy: -171.534775 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -640.878195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.878195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.003612 (E_RNA) where: Base-Base interactions energy: -482.832 where: short stacking energy: -186.377 Base-Backbone interact. energy: -0.001 local terms energy: -158.171168 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.898 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -642.749967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.749967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.427813 (E_RNA) where: Base-Base interactions energy: -478.717 where: short stacking energy: -180.195 Base-Backbone interact. energy: -0.002 local terms energy: -164.708704 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -638.154898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.154898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.258610 (E_RNA) where: Base-Base interactions energy: -475.306 where: short stacking energy: -184.931 Base-Backbone interact. energy: -0.000 local terms energy: -162.951914 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.899 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: 428 Temperature: 1.100000 Total energy: -626.220296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.220296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.735424 (E_RNA) where: Base-Base interactions energy: -470.319 where: short stacking energy: -177.382 Base-Backbone interact. energy: -0.129 local terms energy: -156.287672 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.702 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: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -617.330272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.330272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.585261 (E_RNA) where: Base-Base interactions energy: -470.053 where: short stacking energy: -179.670 Base-Backbone interact. energy: -0.000 local terms energy: -147.604175 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -609.248171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.248171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.469821 (E_RNA) where: Base-Base interactions energy: -467.606 where: short stacking energy: -176.127 Base-Backbone interact. energy: 2.009 local terms energy: -143.872555 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.273 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -594.604060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.781355 (E_RNA) where: Base-Base interactions energy: -452.299 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.518 local terms energy: -141.964770 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.875 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -596.870203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.870203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124310 (E_RNA) where: Base-Base interactions energy: -461.589 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.001 local terms energy: -135.534602 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -49.193 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -502.696422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.696422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.313632 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.072 local terms energy: -117.322189 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 4.617 (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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -649.997781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.997781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.135954 (E_RNA) where: Base-Base interactions energy: -483.642 where: short stacking energy: -185.589 Base-Backbone interact. energy: -0.000 local terms energy: -166.493472 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -645.957551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.957551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.044008 (E_RNA) where: Base-Base interactions energy: -482.654 where: short stacking energy: -185.451 Base-Backbone interact. energy: -0.002 local terms energy: -163.388536 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.293 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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -636.607297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.607297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.976668 (E_RNA) where: Base-Base interactions energy: -480.183 where: short stacking energy: -184.543 Base-Backbone interact. energy: -0.216 local terms energy: -156.577224 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -629.375487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.375487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.640619 (E_RNA) where: Base-Base interactions energy: -467.050 where: short stacking energy: -179.976 Base-Backbone interact. energy: -0.128 local terms energy: -162.463319 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.897 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -629.563279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.563279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.850566 (E_RNA) where: Base-Base interactions energy: -473.737 where: short stacking energy: -179.372 Base-Backbone interact. energy: -0.005 local terms energy: -156.211037 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -621.825359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.825359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.946224 (E_RNA) where: Base-Base interactions energy: -462.409 where: short stacking energy: -171.714 Base-Backbone interact. energy: 0.861 local terms energy: -160.492190 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -615.804679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.804679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.332042 (E_RNA) where: Base-Base interactions energy: -465.477 where: short stacking energy: -180.210 Base-Backbone interact. energy: -0.002 local terms energy: -150.853890 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -602.334337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816007 (E_RNA) where: Base-Base interactions energy: -447.308 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.001 local terms energy: -155.507011 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -596.254486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508872 (E_RNA) where: Base-Base interactions energy: -454.449 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.003 local terms energy: -142.056738 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.695 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -516.025569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.025569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.266105 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -140.304 Base-Backbone interact. energy: 1.624 local terms energy: -129.538374 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -651.861872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.861872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.149750 (E_RNA) where: Base-Base interactions energy: -480.512 where: short stacking energy: -182.844 Base-Backbone interact. energy: -0.396 local terms energy: -171.241214 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -646.854045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.854045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.961384 (E_RNA) where: Base-Base interactions energy: -487.421 where: short stacking energy: -184.622 Base-Backbone interact. energy: -0.001 local terms energy: -159.539106 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -647.131298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.131298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.181831 (E_RNA) where: Base-Base interactions energy: -478.965 where: short stacking energy: -185.055 Base-Backbone interact. energy: -0.001 local terms energy: -168.216096 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.032 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -627.269816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.269816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.379878 (E_RNA) where: Base-Base interactions energy: -469.040 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.000 local terms energy: -158.339143 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.719 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -619.400564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.400564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.640819 (E_RNA) where: Base-Base interactions energy: -468.565 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.001 local terms energy: -153.082157 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -624.023418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.023418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.129878 (E_RNA) where: Base-Base interactions energy: -478.505 where: short stacking energy: -185.239 Base-Backbone interact. energy: -0.005 local terms energy: -145.619149 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.639 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -609.663332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.663332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.367429 (E_RNA) where: Base-Base interactions energy: -463.358 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.008 local terms energy: -147.001898 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -602.344915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139971 (E_RNA) where: Base-Base interactions energy: -450.996 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.002 local terms energy: -152.141836 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -605.741270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.741270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.055610 (E_RNA) where: Base-Base interactions energy: -467.681 where: short stacking energy: -178.415 Base-Backbone interact. energy: -0.007 local terms energy: -138.367623 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -49.838 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: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -514.808042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.808042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.513117 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.188 local terms energy: -125.304580 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -659.607142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.607142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.765545 (E_RNA) where: Base-Base interactions energy: -486.043 where: short stacking energy: -188.300 Base-Backbone interact. energy: -0.002 local terms energy: -173.721133 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -662.308106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.308106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.594485 (E_RNA) where: Base-Base interactions energy: -488.361 where: short stacking energy: -187.745 Base-Backbone interact. energy: -0.041 local terms energy: -174.191530 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -640.297973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.297973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.592954 (E_RNA) where: Base-Base interactions energy: -485.439 where: short stacking energy: -185.281 Base-Backbone interact. energy: -0.005 local terms energy: -155.149783 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -628.336292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.336292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.574803 (E_RNA) where: Base-Base interactions energy: -472.093 where: short stacking energy: -177.774 Base-Backbone interact. energy: -0.041 local terms energy: -156.440986 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -619.754325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.754325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.251299 (E_RNA) where: Base-Base interactions energy: -471.666 where: short stacking energy: -178.910 Base-Backbone interact. energy: -0.001 local terms energy: -148.612742 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.497 (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: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -617.500808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.500808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.675084 (E_RNA) where: Base-Base interactions energy: -467.505 where: short stacking energy: -178.233 Base-Backbone interact. energy: -0.616 local terms energy: -149.554031 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -46.819 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: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -617.082544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.082544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.802978 (E_RNA) where: Base-Base interactions energy: -456.314 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.289 local terms energy: -162.162841 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.720 (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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -617.708600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.708600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.055100 (E_RNA) where: Base-Base interactions energy: -453.942 where: short stacking energy: -174.522 Base-Backbone interact. energy: -0.159 local terms energy: -163.954907 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -49.934 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: 431 Temperature: 1.300000 Total energy: -593.081525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.809332 (E_RNA) where: Base-Base interactions energy: -445.625 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.290 local terms energy: -147.894672 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -50.753 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -515.008427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.008427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.762547 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.553 local terms energy: -127.662822 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -652.139109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.139109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.398997 (E_RNA) where: Base-Base interactions energy: -482.463 where: short stacking energy: -187.063 Base-Backbone interact. energy: -0.333 local terms energy: -169.603378 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -646.748319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.748319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.890634 (E_RNA) where: Base-Base interactions energy: -481.352 where: short stacking energy: -186.896 Base-Backbone interact. energy: -0.531 local terms energy: -165.412436 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -634.476106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.476106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.713931 (E_RNA) where: Base-Base interactions energy: -484.397 where: short stacking energy: -190.290 Base-Backbone interact. energy: -0.041 local terms energy: -150.275319 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -628.632341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.632341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.945374 (E_RNA) where: Base-Base interactions energy: -465.639 where: short stacking energy: -179.419 Base-Backbone interact. energy: -0.280 local terms energy: -163.026169 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.837 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: 432 Temperature: 1.100000 Total energy: -632.484311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.484311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.707838 (E_RNA) where: Base-Base interactions energy: -482.861 where: short stacking energy: -182.797 Base-Backbone interact. energy: -0.001 local terms energy: -151.015443 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -621.198840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.198840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.416356 (E_RNA) where: Base-Base interactions energy: -476.478 where: short stacking energy: -180.347 Base-Backbone interact. energy: -0.002 local terms energy: -144.936601 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -46.915 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: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -617.419817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.419817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.795501 (E_RNA) where: Base-Base interactions energy: -464.202 where: short stacking energy: -178.652 Base-Backbone interact. energy: -0.044 local terms energy: -153.549900 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -51.835 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -606.566443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.566443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625570 (E_RNA) where: Base-Base interactions energy: -462.410 where: short stacking energy: -177.767 Base-Backbone interact. energy: -0.001 local terms energy: -144.931540 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -594.183929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603831 (E_RNA) where: Base-Base interactions energy: -448.287 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.001 local terms energy: -146.316110 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -48.455 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: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -480.144650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.144650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.015944 (E_RNA) where: Base-Base interactions energy: -357.678 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.013 local terms energy: -129.324856 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -650.402211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.402211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.512770 (E_RNA) where: Base-Base interactions energy: -494.488 where: short stacking energy: -188.993 Base-Backbone interact. energy: -0.001 local terms energy: -157.154926 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -647.333843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.333843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.720525 (E_RNA) where: Base-Base interactions energy: -480.352 where: short stacking energy: -186.985 Base-Backbone interact. energy: -0.003 local terms energy: -167.365027 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.918 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: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -648.471383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.471383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.652582 (E_RNA) where: Base-Base interactions energy: -480.187 where: short stacking energy: -181.680 Base-Backbone interact. energy: -0.001 local terms energy: -168.464923 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -627.923220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.923220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.098904 (E_RNA) where: Base-Base interactions energy: -476.702 where: short stacking energy: -183.789 Base-Backbone interact. energy: -0.001 local terms energy: -151.445483 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -624.185076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.185076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.772922 (E_RNA) where: Base-Base interactions energy: -462.053 where: short stacking energy: -178.944 Base-Backbone interact. energy: -0.006 local terms energy: -162.713665 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -620.182836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.182836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.328363 (E_RNA) where: Base-Base interactions energy: -467.149 where: short stacking energy: -177.230 Base-Backbone interact. energy: -0.001 local terms energy: -153.178945 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.006 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -606.560259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.560259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976642 (E_RNA) where: Base-Base interactions energy: -464.595 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.280 local terms energy: -142.101952 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -45.698 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -593.991959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229923 (E_RNA) where: Base-Base interactions energy: -449.729 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.001 local terms energy: -144.500010 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -47.035 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -603.804920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.279248 (E_RNA) where: Base-Base interactions energy: -459.251 where: short stacking energy: -178.673 Base-Backbone interact. energy: -0.217 local terms energy: -146.433579 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -475.429096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.429096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.299499 (E_RNA) where: Base-Base interactions energy: -361.106 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.049 local terms energy: -128.143623 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 13.870 (S_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: 434 Temperature: 0.900000 Total energy: -648.278333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.278333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.331571 (E_RNA) where: Base-Base interactions energy: -487.025 where: short stacking energy: -184.573 Base-Backbone interact. energy: -0.158 local terms energy: -163.179221 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -649.710414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.710414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.811023 (E_RNA) where: Base-Base interactions energy: -485.156 where: short stacking energy: -183.934 Base-Backbone interact. energy: -0.042 local terms energy: -164.613046 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -639.991007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.991007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.318522 (E_RNA) where: Base-Base interactions energy: -472.688 where: short stacking energy: -183.915 Base-Backbone interact. energy: -0.159 local terms energy: -167.471314 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.442 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -629.968463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.968463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.231119 (E_RNA) where: Base-Base interactions energy: -476.903 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.281 local terms energy: -154.929175 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -624.272475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.272475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.409869 (E_RNA) where: Base-Base interactions energy: -469.059 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.239 local terms energy: -155.701367 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -630.813386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.813386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.930855 (E_RNA) where: Base-Base interactions energy: -473.747 where: short stacking energy: -181.747 Base-Backbone interact. energy: -0.123 local terms energy: -157.060863 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -50.968 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -604.160564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.160564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459014 (E_RNA) where: Base-Base interactions energy: -463.653 where: short stacking energy: -177.592 Base-Backbone interact. energy: -0.321 local terms energy: -140.484554 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -48.335 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: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -595.311863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.311863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.802963 (E_RNA) where: Base-Base interactions energy: -453.936 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.002 local terms energy: -141.865050 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -589.388681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.388681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700374 (E_RNA) where: Base-Base interactions energy: -452.163 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.566 local terms energy: -136.971516 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -47.432 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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -500.705155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.705155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720948 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -150.729 Base-Backbone interact. energy: -2.197 local terms energy: -123.268541 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 6.016 (S_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: 435 Temperature: 0.900000 Total energy: -649.892211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.892211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.067793 (E_RNA) where: Base-Base interactions energy: -476.744 where: short stacking energy: -182.239 Base-Backbone interact. energy: -0.125 local terms energy: -173.198927 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -647.271573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.271573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.375531 (E_RNA) where: Base-Base interactions energy: -479.446 where: short stacking energy: -184.774 Base-Backbone interact. energy: -0.127 local terms energy: -167.802469 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.023 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -654.105674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.105674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.376167 (E_RNA) where: Base-Base interactions energy: -489.146 where: short stacking energy: -186.679 Base-Backbone interact. energy: -0.001 local terms energy: -165.228685 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -52.202 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: 435 Temperature: 1.050000 Total energy: -633.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.244420 (E_RNA) where: Base-Base interactions energy: -480.725 where: short stacking energy: -182.287 Base-Backbone interact. energy: -0.001 local terms energy: -152.518790 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.297 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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -633.274245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.274245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.362960 (E_RNA) where: Base-Base interactions energy: -470.664 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.412 local terms energy: -162.946713 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -607.904949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.119563 (E_RNA) where: Base-Base interactions energy: -454.755 where: short stacking energy: -176.125 Base-Backbone interact. energy: -0.490 local terms energy: -152.874703 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.040 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -626.170200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.170200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.364555 (E_RNA) where: Base-Base interactions energy: -475.046 where: short stacking energy: -181.133 Base-Backbone interact. energy: -0.000 local terms energy: -151.318062 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.396 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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -612.927003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.927003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.173595 (E_RNA) where: Base-Base interactions energy: -462.905 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.042 local terms energy: -150.226730 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -48.449 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -601.579884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.579884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715724 (E_RNA) where: Base-Base interactions energy: -468.765 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.002 local terms energy: -135.569358 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -522.553678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.553678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.160163 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.189 local terms energy: -135.198709 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -655.893559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.893559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.996416 (E_RNA) where: Base-Base interactions energy: -495.209 where: short stacking energy: -187.365 Base-Backbone interact. energy: -0.005 local terms energy: -160.782351 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.005 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: 436 Temperature: 0.950000 Total energy: -639.684024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.684024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.798925 (E_RNA) where: Base-Base interactions energy: -471.137 where: short stacking energy: -179.501 Base-Backbone interact. energy: -0.005 local terms energy: -168.656340 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.928 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: 436 Temperature: 1.000000 Total energy: -639.850920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.850920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.929731 (E_RNA) where: Base-Base interactions energy: -481.675 where: short stacking energy: -181.265 Base-Backbone interact. energy: -0.000 local terms energy: -158.254412 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -629.932661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.932661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.100402 (E_RNA) where: Base-Base interactions energy: -469.414 where: short stacking energy: -182.576 Base-Backbone interact. energy: -0.042 local terms energy: -160.644555 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -51.592 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -617.128257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.128257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.279382 (E_RNA) where: Base-Base interactions energy: -477.888 where: short stacking energy: -181.396 Base-Backbone interact. energy: -0.002 local terms energy: -139.389552 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -48.785 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -622.582842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.582842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.710856 (E_RNA) where: Base-Base interactions energy: -472.472 where: short stacking energy: -179.836 Base-Backbone interact. energy: -0.123 local terms energy: -150.116653 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.123 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: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -617.106295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.106295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.813064 (E_RNA) where: Base-Base interactions energy: -469.774 where: short stacking energy: -177.984 Base-Backbone interact. energy: -0.451 local terms energy: -148.413926 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -609.312146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.312146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571918 (E_RNA) where: Base-Base interactions energy: -457.905 where: short stacking energy: -178.181 Base-Backbone interact. energy: -0.001 local terms energy: -152.199280 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -596.521225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.521225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.016627 (E_RNA) where: Base-Base interactions energy: -458.105 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.008 local terms energy: -138.903176 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -592.375708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937870 (E_RNA) where: Base-Base interactions energy: -457.831 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.042 local terms energy: -135.064463 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -45.954 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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -652.114658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.114658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.533001 (E_RNA) where: Base-Base interactions energy: -484.293 where: short stacking energy: -187.533 Base-Backbone interact. energy: -0.000 local terms energy: -168.239917 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -643.331894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.331894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.500621 (E_RNA) where: Base-Base interactions energy: -478.590 where: short stacking energy: -182.875 Base-Backbone interact. energy: -0.995 local terms energy: -163.915742 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -637.178767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.178767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.534884 (E_RNA) where: Base-Base interactions energy: -469.045 where: short stacking energy: -182.563 Base-Backbone interact. energy: -0.410 local terms energy: -168.080350 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -628.454916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.454916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.834409 (E_RNA) where: Base-Base interactions energy: -465.384 where: short stacking energy: -179.634 Base-Backbone interact. energy: -0.000 local terms energy: -163.450393 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.368 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -620.740989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.740989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.911919 (E_RNA) where: Base-Base interactions energy: -472.647 where: short stacking energy: -183.741 Base-Backbone interact. energy: -0.122 local terms energy: -148.142864 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -46.690 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: 437 Temperature: 1.150000 Total energy: -623.045010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.045010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.310025 (E_RNA) where: Base-Base interactions energy: -477.707 where: short stacking energy: -182.128 Base-Backbone interact. energy: -0.002 local terms energy: -145.601327 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.250 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -628.849239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.849239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.124758 (E_RNA) where: Base-Base interactions energy: -475.159 where: short stacking energy: -186.730 Base-Backbone interact. energy: -0.001 local terms energy: -153.966476 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -612.616685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.616685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794828 (E_RNA) where: Base-Base interactions energy: -459.782 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.041 local terms energy: -153.135738 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -606.960471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.175511 (E_RNA) where: Base-Base interactions energy: -451.804 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.799 local terms energy: -155.168662 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.215 (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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -606.633057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.093253 (E_RNA) where: Base-Base interactions energy: -458.062 where: short stacking energy: -179.606 Base-Backbone interact. energy: -0.041 local terms energy: -148.990069 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -51.366 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: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -652.648641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.648641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.772038 (E_RNA) where: Base-Base interactions energy: -485.157 where: short stacking energy: -185.805 Base-Backbone interact. energy: -0.000 local terms energy: -167.614635 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -646.891260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.891260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.155841 (E_RNA) where: Base-Base interactions energy: -484.953 where: short stacking energy: -185.734 Base-Backbone interact. energy: -0.239 local terms energy: -161.963451 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -53.039 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -636.121814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.121814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.277970 (E_RNA) where: Base-Base interactions energy: -472.555 where: short stacking energy: -182.452 Base-Backbone interact. energy: -0.197 local terms energy: -163.525357 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.246 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: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -634.586506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.586506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.945761 (E_RNA) where: Base-Base interactions energy: -469.317 where: short stacking energy: -176.738 Base-Backbone interact. energy: -0.001 local terms energy: -165.628061 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.370 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: 438 Temperature: 1.100000 Total energy: -623.836107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.836107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.036769 (E_RNA) where: Base-Base interactions energy: -474.450 where: short stacking energy: -181.101 Base-Backbone interact. energy: -0.007 local terms energy: -149.776576 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -622.433359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.433359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.704782 (E_RNA) where: Base-Base interactions energy: -464.016 where: short stacking energy: -177.137 Base-Backbone interact. energy: -0.042 local terms energy: -158.647161 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -606.962144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.148928 (E_RNA) where: Base-Base interactions energy: -461.802 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.042 local terms energy: -145.305208 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.442 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: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -603.445499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.807006 (E_RNA) where: Base-Base interactions energy: -461.262 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.001 local terms energy: -142.749111 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -594.752193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941958 (E_RNA) where: Base-Base interactions energy: -451.183 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.002 local terms energy: -143.757850 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -48.839 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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -595.271705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565609 (E_RNA) where: Base-Base interactions energy: -457.982 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.124 local terms energy: -137.459929 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -48.609 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: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -652.354182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.354182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.639224 (E_RNA) where: Base-Base interactions energy: -480.473 where: short stacking energy: -185.146 Base-Backbone interact. energy: -0.000 local terms energy: -172.166286 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.710 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -650.052612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.052612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.403078 (E_RNA) where: Base-Base interactions energy: -487.689 where: short stacking energy: -183.934 Base-Backbone interact. energy: -0.575 local terms energy: -162.139232 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -641.846466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.846466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.041079 (E_RNA) where: Base-Base interactions energy: -483.349 where: short stacking energy: -185.653 Base-Backbone interact. energy: -0.001 local terms energy: -158.691411 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -49.514 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: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -630.292797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.292797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.333585 (E_RNA) where: Base-Base interactions energy: -477.106 where: short stacking energy: -183.361 Base-Backbone interact. energy: -0.123 local terms energy: -153.203607 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -630.037251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.037251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.284699 (E_RNA) where: Base-Base interactions energy: -475.107 where: short stacking energy: -182.278 Base-Backbone interact. energy: -0.211 local terms energy: -154.966723 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.878 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -610.458577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.458577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.582147 (E_RNA) where: Base-Base interactions energy: -461.583 where: short stacking energy: -180.571 Base-Backbone interact. energy: -0.001 local terms energy: -148.998510 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -47.382 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -619.345902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.345902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.651819 (E_RNA) where: Base-Base interactions energy: -463.844 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.001 local terms energy: -155.807111 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -593.404144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.404144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783545 (E_RNA) where: Base-Base interactions energy: -449.478 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.575 local terms energy: -144.675426 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -590.881858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235420 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.896 local terms energy: -148.594103 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.297 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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -592.566384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883434 (E_RNA) where: Base-Base interactions energy: -453.323 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.001 local terms energy: -139.559268 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.982 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -656.966964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.966964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.118036 (E_RNA) where: Base-Base interactions energy: -494.518 where: short stacking energy: -189.014 Base-Backbone interact. energy: -0.001 local terms energy: -162.786915 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -648.787699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.787699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.897038 (E_RNA) where: Base-Base interactions energy: -487.244 where: short stacking energy: -190.572 Base-Backbone interact. energy: -0.124 local terms energy: -161.653862 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -647.391506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.391506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.487991 (E_RNA) where: Base-Base interactions energy: -482.190 where: short stacking energy: -183.675 Base-Backbone interact. energy: -0.002 local terms energy: -165.295494 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.012 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -631.502846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.502846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.607956 (E_RNA) where: Base-Base interactions energy: -469.372 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.041 local terms energy: -162.848140 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -636.568786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.568786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.973141 (E_RNA) where: Base-Base interactions energy: -473.438 where: short stacking energy: -182.425 Base-Backbone interact. energy: -0.001 local terms energy: -163.533872 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -627.505787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.505787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.694951 (E_RNA) where: Base-Base interactions energy: -475.084 where: short stacking energy: -183.097 Base-Backbone interact. energy: -0.042 local terms energy: -152.568254 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.829 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -611.193800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.193800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.574402 (E_RNA) where: Base-Base interactions energy: -453.142 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.001 local terms energy: -158.442386 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -607.808130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.808130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102112 (E_RNA) where: Base-Base interactions energy: -463.299 where: short stacking energy: -178.347 Base-Backbone interact. energy: -0.122 local terms energy: -145.189761 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -594.328265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.642390 (E_RNA) where: Base-Base interactions energy: -449.855 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.708 local terms energy: -144.079862 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -47.859 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -586.886901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.886901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059081 (E_RNA) where: Base-Base interactions energy: -451.573 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.013 local terms energy: -135.473309 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.489 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: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -655.823374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.823374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.169952 (E_RNA) where: Base-Base interactions energy: -489.936 where: short stacking energy: -190.691 Base-Backbone interact. energy: -0.001 local terms energy: -166.232978 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -647.932505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.932505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.398067 (E_RNA) where: Base-Base interactions energy: -478.306 where: short stacking energy: -179.721 Base-Backbone interact. energy: -0.042 local terms energy: -170.050166 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -644.755387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.755387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.027270 (E_RNA) where: Base-Base interactions energy: -482.375 where: short stacking energy: -184.723 Base-Backbone interact. energy: -0.000 local terms energy: -165.239709 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -634.394264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.394264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.671489 (E_RNA) where: Base-Base interactions energy: -480.407 where: short stacking energy: -187.765 Base-Backbone interact. energy: -0.006 local terms energy: -154.258103 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -51.284 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -631.899213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.899213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.562185 (E_RNA) where: Base-Base interactions energy: -473.129 where: short stacking energy: -188.137 Base-Backbone interact. energy: -0.630 local terms energy: -159.520285 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -617.216937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.216937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.653619 (E_RNA) where: Base-Base interactions energy: -467.916 where: short stacking energy: -176.060 Base-Backbone interact. energy: 0.247 local terms energy: -149.983909 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -611.667340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.667340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.763754 (E_RNA) where: Base-Base interactions energy: -472.634 where: short stacking energy: -181.135 Base-Backbone interact. energy: -0.002 local terms energy: -139.127801 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.242 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: 441 Temperature: 1.250000 Total energy: -607.207107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.207107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.919836 (E_RNA) where: Base-Base interactions energy: -464.224 where: short stacking energy: -177.650 Base-Backbone interact. energy: -0.001 local terms energy: -143.922959 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -589.973806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981541 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.011 local terms energy: -143.832401 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.394 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -596.998804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419120 (E_RNA) where: Base-Base interactions energy: -458.211 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.018 local terms energy: -139.190550 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.250 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -657.788434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.788434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.951163 (E_RNA) where: Base-Base interactions energy: -486.598 where: short stacking energy: -187.432 Base-Backbone interact. energy: -0.001 local terms energy: -171.352043 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -642.699802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.699802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.781871 (E_RNA) where: Base-Base interactions energy: -480.141 where: short stacking energy: -182.266 Base-Backbone interact. energy: -0.436 local terms energy: -162.204125 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.904 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: 442 Temperature: 1.000000 Total energy: -644.581642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.581642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.950520 (E_RNA) where: Base-Base interactions energy: -484.845 where: short stacking energy: -185.701 Base-Backbone interact. energy: -0.455 local terms energy: -159.968335 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -629.824487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.824487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.082534 (E_RNA) where: Base-Base interactions energy: -474.994 where: short stacking energy: -179.702 Base-Backbone interact. energy: -0.294 local terms energy: -154.793934 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -621.647520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.647520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.900272 (E_RNA) where: Base-Base interactions energy: -465.825 where: short stacking energy: -183.070 Base-Backbone interact. energy: -0.126 local terms energy: -155.949443 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.940 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: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -616.448218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.448218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.883084 (E_RNA) where: Base-Base interactions energy: -468.579 where: short stacking energy: -179.768 Base-Backbone interact. energy: -0.159 local terms energy: -148.145517 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -625.978448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.978448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.179557 (E_RNA) where: Base-Base interactions energy: -474.300 where: short stacking energy: -179.657 Base-Backbone interact. energy: -0.000 local terms energy: -151.879608 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.473 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: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -605.851793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.179259 (E_RNA) where: Base-Base interactions energy: -474.600 where: short stacking energy: -182.911 Base-Backbone interact. energy: -0.323 local terms energy: -131.256339 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.571 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -596.920515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558972 (E_RNA) where: Base-Base interactions energy: -454.842 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.002 local terms energy: -142.902578 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.638 (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: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -591.214865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.214865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599150 (E_RNA) where: Base-Base interactions energy: -451.473 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.004 local terms energy: -140.122736 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -44.067 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: 443 Temperature: 0.900000 Total energy: -663.400865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.400865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.508431 (E_RNA) where: Base-Base interactions energy: -491.227 where: short stacking energy: -188.815 Base-Backbone interact. energy: -0.001 local terms energy: -172.745710 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -651.285475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.285475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.393554 (E_RNA) where: Base-Base interactions energy: -483.171 where: short stacking energy: -183.745 Base-Backbone interact. energy: -0.239 local terms energy: -167.983735 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.874 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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -636.105931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.105931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.281392 (E_RNA) where: Base-Base interactions energy: -473.200 where: short stacking energy: -184.221 Base-Backbone interact. energy: -0.042 local terms energy: -163.039398 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -634.731201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.731201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.989531 (E_RNA) where: Base-Base interactions energy: -471.771 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.238 local terms energy: -162.980451 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -620.247076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.247076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.444764 (E_RNA) where: Base-Base interactions energy: -462.689 where: short stacking energy: -178.927 Base-Backbone interact. energy: -0.290 local terms energy: -158.405548 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -617.366895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.366895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.159522 (E_RNA) where: Base-Base interactions energy: -475.254 where: short stacking energy: -183.354 Base-Backbone interact. energy: -0.484 local terms energy: -142.421408 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -606.742911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.742911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.992102 (E_RNA) where: Base-Base interactions energy: -457.023 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.002 local terms energy: -149.967452 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -605.887854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.887854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.588582 (E_RNA) where: Base-Base interactions energy: -459.351 where: short stacking energy: -176.732 Base-Backbone interact. energy: -0.001 local terms energy: -148.856189 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -599.952142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350925 (E_RNA) where: Base-Base interactions energy: -465.854 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.549 local terms energy: -133.947618 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -594.632976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440955 (E_RNA) where: Base-Base interactions energy: -454.388 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.827 local terms energy: -140.225360 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -652.902391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.902391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.027685 (E_RNA) where: Base-Base interactions energy: -490.741 where: short stacking energy: -188.235 Base-Backbone interact. energy: -0.413 local terms energy: -161.873888 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -653.696243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.696243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.768907 (E_RNA) where: Base-Base interactions energy: -493.610 where: short stacking energy: -188.497 Base-Backbone interact. energy: -0.001 local terms energy: -160.158242 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -631.982725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.982725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.400804 (E_RNA) where: Base-Base interactions energy: -486.229 where: short stacking energy: -184.600 Base-Backbone interact. energy: -0.001 local terms energy: -146.170858 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -626.132354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.132354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.463311 (E_RNA) where: Base-Base interactions energy: -470.536 where: short stacking energy: -179.193 Base-Backbone interact. energy: -0.588 local terms energy: -155.339003 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.252 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -618.630654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.630654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.854662 (E_RNA) where: Base-Base interactions energy: -464.267 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.042 local terms energy: -155.313648 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -617.092276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.092276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.237281 (E_RNA) where: Base-Base interactions energy: -466.559 where: short stacking energy: -181.172 Base-Backbone interact. energy: -0.217 local terms energy: -150.461775 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -618.340122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.340122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.588496 (E_RNA) where: Base-Base interactions energy: -465.510 where: short stacking energy: -180.922 Base-Backbone interact. energy: -0.517 local terms energy: -152.561127 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.761 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -593.157254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.800008 (E_RNA) where: Base-Base interactions energy: -456.092 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.002 local terms energy: -138.801687 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -592.951364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.278857 (E_RNA) where: Base-Base interactions energy: -451.070 where: short stacking energy: -178.165 Base-Backbone interact. energy: -0.146 local terms energy: -143.062639 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -581.656415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950322 (E_RNA) where: Base-Base interactions energy: -448.384 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.452 local terms energy: -133.114231 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -651.038640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.038640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.091222 (E_RNA) where: Base-Base interactions energy: -479.087 where: short stacking energy: -184.849 Base-Backbone interact. energy: -0.041 local terms energy: -171.963025 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -51.467 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: 445 Temperature: 0.950000 Total energy: -646.624351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.624351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.843336 (E_RNA) where: Base-Base interactions energy: -485.689 where: short stacking energy: -185.678 Base-Backbone interact. energy: -0.000 local terms energy: -161.153955 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -642.116911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.116911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.268942 (E_RNA) where: Base-Base interactions energy: -475.276 where: short stacking energy: -183.800 Base-Backbone interact. energy: -0.797 local terms energy: -166.195970 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -633.136698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.136698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.279532 (E_RNA) where: Base-Base interactions energy: -476.461 where: short stacking energy: -182.653 Base-Backbone interact. energy: -0.480 local terms energy: -156.338223 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.820 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -617.163555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.163555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.420716 (E_RNA) where: Base-Base interactions energy: -467.827 where: short stacking energy: -183.302 Base-Backbone interact. energy: -0.241 local terms energy: -150.654544 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -613.981229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.981229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.358440 (E_RNA) where: Base-Base interactions energy: -457.391 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.330 local terms energy: -157.874924 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -606.939452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.215942 (E_RNA) where: Base-Base interactions energy: -457.887 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.156 local terms energy: -150.186763 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -593.617948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059436 (E_RNA) where: Base-Base interactions energy: -453.317 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.001 local terms energy: -140.741666 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -581.810368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216900 (E_RNA) where: Base-Base interactions energy: -455.095 where: short stacking energy: -177.610 Base-Backbone interact. energy: -0.632 local terms energy: -131.944435 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -573.151570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.151570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361281 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.001 local terms energy: -137.465689 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -47.125 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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -656.993825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.993825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.186214 (E_RNA) where: Base-Base interactions energy: -483.023 where: short stacking energy: -185.689 Base-Backbone interact. energy: -0.574 local terms energy: -173.588893 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.051 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: 446 Temperature: 0.950000 Total energy: -642.737485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.737485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.900673 (E_RNA) where: Base-Base interactions energy: -478.755 where: short stacking energy: -180.424 Base-Backbone interact. energy: -0.001 local terms energy: -164.144496 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -638.354343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.354343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.599897 (E_RNA) where: Base-Base interactions energy: -470.077 where: short stacking energy: -181.206 Base-Backbone interact. energy: -0.000 local terms energy: -168.522744 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.136 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: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -642.528331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.528331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.734064 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -181.603 Base-Backbone interact. energy: -0.001 local terms energy: -167.972095 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -621.974395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.974395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.350024 (E_RNA) where: Base-Base interactions energy: -466.387 where: short stacking energy: -181.089 Base-Backbone interact. energy: -0.001 local terms energy: -156.215877 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -616.055431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.123143 (E_RNA) where: Base-Base interactions energy: -460.744 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.279 local terms energy: -158.649397 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -602.830646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205362 (E_RNA) where: Base-Base interactions energy: -456.565 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.001 local terms energy: -146.639605 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -607.144162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225335 (E_RNA) where: Base-Base interactions energy: -457.928 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.786 local terms energy: -148.511005 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.348 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: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -577.901333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445325 (E_RNA) where: Base-Base interactions energy: -451.479 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.435 local terms energy: -126.531457 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -47.024 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -560.363582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589682 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.307 local terms energy: -130.009860 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -654.306381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.306381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.356660 (E_RNA) where: Base-Base interactions energy: -487.933 where: short stacking energy: -185.276 Base-Backbone interact. energy: -0.001 local terms energy: -166.422378 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.729 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -650.140848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.140848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.318547 (E_RNA) where: Base-Base interactions energy: -485.628 where: short stacking energy: -185.866 Base-Backbone interact. energy: -0.041 local terms energy: -164.648952 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.842 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: 447 Temperature: 1.000000 Total energy: -637.028739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.028739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.469138 (E_RNA) where: Base-Base interactions energy: -472.437 where: short stacking energy: -178.898 Base-Backbone interact. energy: -0.217 local terms energy: -165.106362 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -635.903739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.903739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.969478 (E_RNA) where: Base-Base interactions energy: -471.203 where: short stacking energy: -178.455 Base-Backbone interact. energy: -0.003 local terms energy: -164.763385 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.534 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: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -628.064538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.064538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.441750 (E_RNA) where: Base-Base interactions energy: -475.155 where: short stacking energy: -183.510 Base-Backbone interact. energy: -0.280 local terms energy: -157.649915 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -629.060532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.060532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.456493 (E_RNA) where: Base-Base interactions energy: -475.176 where: short stacking energy: -185.843 Base-Backbone interact. energy: -0.006 local terms energy: -154.966046 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -617.111128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.111128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.265889 (E_RNA) where: Base-Base interactions energy: -466.362 where: short stacking energy: -174.901 Base-Backbone interact. energy: -0.005 local terms energy: -150.898636 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -588.767501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396478 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.001 local terms energy: -137.164077 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -44.403 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: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -582.872428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.872428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405813 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.486 local terms energy: -135.555938 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -578.874703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.403556 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -164.593 Base-Backbone interact. energy: -1.135 local terms energy: -138.613971 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -48.570 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -654.405827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.405827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.873164 (E_RNA) where: Base-Base interactions energy: -492.073 where: short stacking energy: -188.852 Base-Backbone interact. energy: -0.503 local terms energy: -162.297644 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -50.244 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -647.527991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.527991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.779787 (E_RNA) where: Base-Base interactions energy: -482.345 where: short stacking energy: -184.659 Base-Backbone interact. energy: -0.001 local terms energy: -165.433759 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -642.595137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.595137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.967846 (E_RNA) where: Base-Base interactions energy: -480.829 where: short stacking energy: -183.374 Base-Backbone interact. energy: -0.002 local terms energy: -162.137311 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -632.115256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.115256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.523980 (E_RNA) where: Base-Base interactions energy: -474.092 where: short stacking energy: -180.264 Base-Backbone interact. energy: -0.002 local terms energy: -158.430352 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.654 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -620.921537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.921537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.124431 (E_RNA) where: Base-Base interactions energy: -467.703 where: short stacking energy: -178.530 Base-Backbone interact. energy: -0.001 local terms energy: -156.687304 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -622.245788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.245788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.413711 (E_RNA) where: Base-Base interactions energy: -469.672 where: short stacking energy: -180.546 Base-Backbone interact. energy: -0.631 local terms energy: -153.335764 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -607.069771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.069771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.235746 (E_RNA) where: Base-Base interactions energy: -462.135 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.002 local terms energy: -145.098806 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -47.580 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -598.867115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.867115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663723 (E_RNA) where: Base-Base interactions energy: -455.357 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.000 local terms energy: -144.306375 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -590.624154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739919 (E_RNA) where: Base-Base interactions energy: -449.735 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.157 local terms energy: -141.419455 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -593.447532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304381 (E_RNA) where: Base-Base interactions energy: -459.903 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.006 local terms energy: -134.694736 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -656.341236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.341236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.478886 (E_RNA) where: Base-Base interactions energy: -490.801 where: short stacking energy: -190.240 Base-Backbone interact. energy: -0.000 local terms energy: -165.677389 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -52.266 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -643.941031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.941031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.175491 (E_RNA) where: Base-Base interactions energy: -481.248 where: short stacking energy: -178.228 Base-Backbone interact. energy: -0.156 local terms energy: -162.771477 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -643.371747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.371747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.491070 (E_RNA) where: Base-Base interactions energy: -493.274 where: short stacking energy: -190.932 Base-Backbone interact. energy: -0.576 local terms energy: -149.641327 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.187 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: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -634.514411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.514411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.010554 (E_RNA) where: Base-Base interactions energy: -471.786 where: short stacking energy: -179.535 Base-Backbone interact. energy: -0.001 local terms energy: -165.790006 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -622.224175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.224175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.409416 (E_RNA) where: Base-Base interactions energy: -473.956 where: short stacking energy: -184.106 Base-Backbone interact. energy: -0.197 local terms energy: -148.272583 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -619.149081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.149081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.559257 (E_RNA) where: Base-Base interactions energy: -460.431 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.000 local terms energy: -160.678862 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -598.050549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202296 (E_RNA) where: Base-Base interactions energy: -461.256 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.007 local terms energy: -136.939403 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -592.009861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.009861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929555 (E_RNA) where: Base-Base interactions energy: -454.536 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.614 local terms energy: -138.116345 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -590.450645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.450645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655416 (E_RNA) where: Base-Base interactions energy: -457.158 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.001 local terms energy: -133.496401 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.754 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -584.023547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.023547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.685612 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.576 local terms energy: -144.054394 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -653.302691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.302691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.656216 (E_RNA) where: Base-Base interactions energy: -477.850 where: short stacking energy: -183.935 Base-Backbone interact. energy: -0.041 local terms energy: -175.764952 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -649.395395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.395395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.514746 (E_RNA) where: Base-Base interactions energy: -483.376 where: short stacking energy: -188.157 Base-Backbone interact. energy: -0.000 local terms energy: -166.138163 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -51.804 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -628.762044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.762044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.955775 (E_RNA) where: Base-Base interactions energy: -474.619 where: short stacking energy: -178.931 Base-Backbone interact. energy: -0.001 local terms energy: -157.639356 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -637.120896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.120896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.599980 (E_RNA) where: Base-Base interactions energy: -478.800 where: short stacking energy: -186.258 Base-Backbone interact. energy: -0.000 local terms energy: -158.800111 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -622.644405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.644405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.835052 (E_RNA) where: Base-Base interactions energy: -467.677 where: short stacking energy: -177.054 Base-Backbone interact. energy: -0.289 local terms energy: -154.869038 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.085 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: 450 Temperature: 1.150000 Total energy: -627.937699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.937699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.201719 (E_RNA) where: Base-Base interactions energy: -469.709 where: short stacking energy: -183.927 Base-Backbone interact. energy: -0.313 local terms energy: -158.547549 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.264 (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: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -602.076354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383196 (E_RNA) where: Base-Base interactions energy: -454.300 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.593 local terms energy: -147.490090 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -49.096 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: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -595.675084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863491 (E_RNA) where: Base-Base interactions energy: -447.028 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.002 local terms energy: -148.833329 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -48.639 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: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -582.545241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.361762 (E_RNA) where: Base-Base interactions energy: -452.246 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.011 local terms energy: -131.104176 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -578.659950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.659950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364510 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.149 local terms energy: -140.408717 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -650.029635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.029635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.190289 (E_RNA) where: Base-Base interactions energy: -476.647 where: short stacking energy: -177.879 Base-Backbone interact. energy: -0.001 local terms energy: -173.542365 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -51.034 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -645.029374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.029374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.304665 (E_RNA) where: Base-Base interactions energy: -475.214 where: short stacking energy: -184.015 Base-Backbone interact. energy: -0.042 local terms energy: -170.048368 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -637.356325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.356325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.520372 (E_RNA) where: Base-Base interactions energy: -470.541 where: short stacking energy: -177.552 Base-Backbone interact. energy: -0.002 local terms energy: -167.861610 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -636.731990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.731990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.811775 (E_RNA) where: Base-Base interactions energy: -474.238 where: short stacking energy: -184.738 Base-Backbone interact. energy: -0.042 local terms energy: -162.532525 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.604 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: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -629.377943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.377943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.548054 (E_RNA) where: Base-Base interactions energy: -471.360 where: short stacking energy: -184.182 Base-Backbone interact. energy: -0.291 local terms energy: -157.914526 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -607.976013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.069840 (E_RNA) where: Base-Base interactions energy: -459.469 where: short stacking energy: -175.220 Base-Backbone interact. energy: -0.008 local terms energy: -150.909673 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -612.078958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.078958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.522498 (E_RNA) where: Base-Base interactions energy: -468.094 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.042 local terms energy: -144.387177 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -46.558 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: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -593.640850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.640850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876770 (E_RNA) where: Base-Base interactions energy: -455.643 where: short stacking energy: -171.502 Base-Backbone interact. energy: -0.019 local terms energy: -138.214504 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -46.397 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: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -611.680499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.680499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.788959 (E_RNA) where: Base-Base interactions energy: -467.922 where: short stacking energy: -181.495 Base-Backbone interact. energy: -0.212 local terms energy: -143.654778 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -48.278 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -588.626555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.626555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848372 (E_RNA) where: Base-Base interactions energy: -449.466 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.012 local terms energy: -139.370624 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -49.460 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: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -647.567350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.567350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.621795 (E_RNA) where: Base-Base interactions energy: -482.663 where: short stacking energy: -187.146 Base-Backbone interact. energy: -0.001 local terms energy: -164.957902 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.442 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -646.324909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.324909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.514503 (E_RNA) where: Base-Base interactions energy: -485.722 where: short stacking energy: -181.107 Base-Backbone interact. energy: -0.043 local terms energy: -160.749212 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.102 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: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -641.854913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.854913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.025422 (E_RNA) where: Base-Base interactions energy: -479.430 where: short stacking energy: -184.378 Base-Backbone interact. energy: -0.002 local terms energy: -162.593707 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -627.541811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.541811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.722066 (E_RNA) where: Base-Base interactions energy: -471.609 where: short stacking energy: -179.072 Base-Backbone interact. energy: -1.165 local terms energy: -154.947655 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.352 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -616.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.696986 (E_RNA) where: Base-Base interactions energy: -461.831 where: short stacking energy: -180.549 Base-Backbone interact. energy: -0.002 local terms energy: -155.566212 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -625.106203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.106203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.540578 (E_RNA) where: Base-Base interactions energy: -476.687 where: short stacking energy: -183.974 Base-Backbone interact. energy: -0.005 local terms energy: -149.796027 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -622.194231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.194231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.765163 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -182.773 Base-Backbone interact. energy: -0.043 local terms energy: -158.601683 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.909 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -597.508133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.715828 (E_RNA) where: Base-Base interactions energy: -464.236 where: short stacking energy: -174.798 Base-Backbone interact. energy: -0.001 local terms energy: -133.557216 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -591.035379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.035379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.023215 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.001 local terms energy: -147.899596 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -576.213191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780805 (E_RNA) where: Base-Base interactions energy: -446.595 where: short stacking energy: -176.524 Base-Backbone interact. energy: -0.002 local terms energy: -130.183549 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -657.363783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.363783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.632045 (E_RNA) where: Base-Base interactions energy: -487.482 where: short stacking energy: -183.682 Base-Backbone interact. energy: -0.000 local terms energy: -170.149558 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -653.640640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.640640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.738583 (E_RNA) where: Base-Base interactions energy: -482.918 where: short stacking energy: -182.983 Base-Backbone interact. energy: -0.004 local terms energy: -170.816899 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -50.996 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: 453 Temperature: 1.000000 Total energy: -644.734318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.734318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.892062 (E_RNA) where: Base-Base interactions energy: -480.513 where: short stacking energy: -185.624 Base-Backbone interact. energy: -0.002 local terms energy: -164.377923 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -49.010 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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -620.840386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.840386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.216481 (E_RNA) where: Base-Base interactions energy: -469.019 where: short stacking energy: -177.579 Base-Backbone interact. energy: -0.282 local terms energy: -153.270410 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -617.652700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.652700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.824990 (E_RNA) where: Base-Base interactions energy: -461.072 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.623 local terms energy: -156.130038 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.019 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: 453 Temperature: 1.150000 Total energy: -619.035134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.035134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.063485 (E_RNA) where: Base-Base interactions energy: -471.487 where: short stacking energy: -178.940 Base-Backbone interact. energy: -0.001 local terms energy: -149.741868 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -612.023155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.023155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.326627 (E_RNA) where: Base-Base interactions energy: -456.291 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.001 local terms energy: -156.034489 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -604.094017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.897465 (E_RNA) where: Base-Base interactions energy: -462.547 where: short stacking energy: -174.558 Base-Backbone interact. energy: -0.479 local terms energy: -141.871237 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -591.442534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.442534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891393 (E_RNA) where: Base-Base interactions energy: -455.798 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.077 local terms energy: -136.016481 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.000 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -585.062283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.062283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653790 (E_RNA) where: Base-Base interactions energy: -443.155 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.019 local terms energy: -142.479629 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -49.396 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -654.581160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.581160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.834122 (E_RNA) where: Base-Base interactions energy: -489.184 where: short stacking energy: -183.335 Base-Backbone interact. energy: -0.076 local terms energy: -165.574121 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.689 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -661.630347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.630347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.810590 (E_RNA) where: Base-Base interactions energy: -488.765 where: short stacking energy: -187.206 Base-Backbone interact. energy: -0.001 local terms energy: -173.044738 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -49.241 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: 454 Temperature: 1.000000 Total energy: -644.155164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.155164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.267774 (E_RNA) where: Base-Base interactions energy: -487.034 where: short stacking energy: -185.768 Base-Backbone interact. energy: -0.000 local terms energy: -157.233446 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.709 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -617.493012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.493012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835007 (E_RNA) where: Base-Base interactions energy: -467.586 where: short stacking energy: -176.449 Base-Backbone interact. energy: -0.373 local terms energy: -151.997284 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -622.709939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.709939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.166892 (E_RNA) where: Base-Base interactions energy: -466.163 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.158 local terms energy: -156.845653 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -616.363093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.363093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.568900 (E_RNA) where: Base-Base interactions energy: -456.948 where: short stacking energy: -178.145 Base-Backbone interact. energy: -0.002 local terms energy: -159.618471 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.287 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: 454 Temperature: 1.200000 Total energy: -608.826031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047945 (E_RNA) where: Base-Base interactions energy: -469.992 where: short stacking energy: -179.502 Base-Backbone interact. energy: -0.001 local terms energy: -139.054922 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -45.647 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: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -608.943501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.943501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.145349 (E_RNA) where: Base-Base interactions energy: -461.178 where: short stacking energy: -179.287 Base-Backbone interact. energy: -0.001 local terms energy: -147.965862 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.491 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -594.865755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637517 (E_RNA) where: Base-Base interactions energy: -445.541 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.013 local terms energy: -150.082725 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -574.192513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.192513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588579 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -166.370 Base-Backbone interact. energy: 1.236 local terms energy: -133.136529 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -47.688 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: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -647.242587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.242587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.454699 (E_RNA) where: Base-Base interactions energy: -489.627 where: short stacking energy: -185.866 Base-Backbone interact. energy: -0.043 local terms energy: -157.784818 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -649.611857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.611857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.046866 (E_RNA) where: Base-Base interactions energy: -488.770 where: short stacking energy: -192.776 Base-Backbone interact. energy: -0.401 local terms energy: -160.875375 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -636.945883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.945883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.120819 (E_RNA) where: Base-Base interactions energy: -481.453 where: short stacking energy: -186.444 Base-Backbone interact. energy: -0.122 local terms energy: -155.546086 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -630.780646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.780646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.115039 (E_RNA) where: Base-Base interactions energy: -480.771 where: short stacking energy: -184.933 Base-Backbone interact. energy: -0.001 local terms energy: -150.391168 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -611.896109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.896109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.203848 (E_RNA) where: Base-Base interactions energy: -463.592 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.002 local terms energy: -150.240449 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -608.503470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.503470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051469 (E_RNA) where: Base-Base interactions energy: -444.834 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.268 local terms energy: -163.949035 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -622.273435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.273435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.580908 (E_RNA) where: Base-Base interactions energy: -462.700 where: short stacking energy: -179.040 Base-Backbone interact. energy: -0.453 local terms energy: -159.428090 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.989 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: 455 Temperature: 1.250000 Total energy: -605.038521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166316 (E_RNA) where: Base-Base interactions energy: -465.539 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.001 local terms energy: -139.626558 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.408 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -602.060477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286530 (E_RNA) where: Base-Base interactions energy: -450.055 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.005 local terms energy: -152.226074 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.823 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: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -588.354182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.354182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.518172 (E_RNA) where: Base-Base interactions energy: -444.816 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.003 local terms energy: -143.699224 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -646.382385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.382385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.922265 (E_RNA) where: Base-Base interactions energy: -480.646 where: short stacking energy: -183.116 Base-Backbone interact. energy: -0.122 local terms energy: -166.154751 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -646.894458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.894458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.066217 (E_RNA) where: Base-Base interactions energy: -479.569 where: short stacking energy: -182.161 Base-Backbone interact. energy: -0.001 local terms energy: -167.496794 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -636.438301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.438301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.767694 (E_RNA) where: Base-Base interactions energy: -486.222 where: short stacking energy: -186.556 Base-Backbone interact. energy: -0.289 local terms energy: -150.256724 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.639 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -631.206404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.206404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.443867 (E_RNA) where: Base-Base interactions energy: -470.267 where: short stacking energy: -179.032 Base-Backbone interact. energy: -0.000 local terms energy: -161.177050 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.176 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: 456 Temperature: 1.100000 Total energy: -614.113191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.113191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.331217 (E_RNA) where: Base-Base interactions energy: -461.712 where: short stacking energy: -176.233 Base-Backbone interact. energy: -0.001 local terms energy: -152.617982 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -608.620023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.620023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942049 (E_RNA) where: Base-Base interactions energy: -466.348 where: short stacking energy: -179.694 Base-Backbone interact. energy: -0.007 local terms energy: -142.586578 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -609.075379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315120 (E_RNA) where: Base-Base interactions energy: -459.639 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.000 local terms energy: -149.675649 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -51.676 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -602.152435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.152435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.397641 (E_RNA) where: Base-Base interactions energy: -463.407 where: short stacking energy: -180.821 Base-Backbone interact. energy: -0.009 local terms energy: -138.981724 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -45.968 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -591.196873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593884 (E_RNA) where: Base-Base interactions energy: -461.881 where: short stacking energy: -174.691 Base-Backbone interact. energy: -0.013 local terms energy: -129.700064 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -598.124024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554095 (E_RNA) where: Base-Base interactions energy: -451.689 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.618 local terms energy: -146.246981 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -50.816 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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -646.414714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.414714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.601235 (E_RNA) where: Base-Base interactions energy: -484.599 where: short stacking energy: -185.931 Base-Backbone interact. energy: -0.290 local terms energy: -161.712570 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -646.122520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.122520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.220370 (E_RNA) where: Base-Base interactions energy: -490.967 where: short stacking energy: -187.376 Base-Backbone interact. energy: -0.005 local terms energy: -155.247687 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -47.677 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -634.196334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.196334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.241972 (E_RNA) where: Base-Base interactions energy: -470.200 where: short stacking energy: -179.438 Base-Backbone interact. energy: -0.001 local terms energy: -164.041925 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.892 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -631.007166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.007166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.418188 (E_RNA) where: Base-Base interactions energy: -472.643 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.211 local terms energy: -158.564630 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.965 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -627.925217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.925217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.309489 (E_RNA) where: Base-Base interactions energy: -474.385 where: short stacking energy: -184.914 Base-Backbone interact. energy: -0.124 local terms energy: -153.801447 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -615.065254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.065254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.678361 (E_RNA) where: Base-Base interactions energy: -461.640 where: short stacking energy: -180.949 Base-Backbone interact. energy: -0.365 local terms energy: -154.379911 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -607.689971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.689971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979846 (E_RNA) where: Base-Base interactions energy: -461.032 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.004 local terms energy: -146.943867 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -47.954 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: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -590.402523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.402523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.841381 (E_RNA) where: Base-Base interactions energy: -447.869 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.163 local terms energy: -142.809689 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -588.100216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.543816 (E_RNA) where: Base-Base interactions energy: -445.790 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.003 local terms energy: -142.750069 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -47.679 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -588.057433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691784 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.042 local terms energy: -144.433326 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -654.507944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.507944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.677166 (E_RNA) where: Base-Base interactions energy: -495.265 where: short stacking energy: -194.609 Base-Backbone interact. energy: -0.001 local terms energy: -159.410842 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.281 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -649.465931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.465931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.528257 (E_RNA) where: Base-Base interactions energy: -479.188 where: short stacking energy: -184.467 Base-Backbone interact. energy: -0.165 local terms energy: -170.175374 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.172 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -637.367896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.367896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.596467 (E_RNA) where: Base-Base interactions energy: -478.608 where: short stacking energy: -177.843 Base-Backbone interact. energy: -0.007 local terms energy: -158.981414 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -641.322448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.322448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.404080 (E_RNA) where: Base-Base interactions energy: -478.357 where: short stacking energy: -179.984 Base-Backbone interact. energy: -0.002 local terms energy: -163.044314 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -623.365901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.365901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.561850 (E_RNA) where: Base-Base interactions energy: -473.671 where: short stacking energy: -181.317 Base-Backbone interact. energy: -0.001 local terms energy: -149.889562 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -601.637405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662746 (E_RNA) where: Base-Base interactions energy: -465.896 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.280 local terms energy: -136.295916 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -608.235997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.235997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.308969 (E_RNA) where: Base-Base interactions energy: -477.990 where: short stacking energy: -181.296 Base-Backbone interact. energy: -0.411 local terms energy: -129.907744 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -46.121 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -595.320505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.320505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591339 (E_RNA) where: Base-Base interactions energy: -452.414 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.233 local terms energy: -142.944725 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -585.608806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828240 (E_RNA) where: Base-Base interactions energy: -453.192 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.818 local terms energy: -131.817933 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -593.089546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.381870 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.638 local terms energy: -148.710640 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -49.493 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -652.753766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.753766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.820164 (E_RNA) where: Base-Base interactions energy: -489.574 where: short stacking energy: -180.074 Base-Backbone interact. energy: -0.000 local terms energy: -163.548079 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -632.146427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.146427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.177453 (E_RNA) where: Base-Base interactions energy: -484.660 where: short stacking energy: -184.879 Base-Backbone interact. energy: -0.005 local terms energy: -147.512429 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -46.695 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -643.987265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.987265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.494383 (E_RNA) where: Base-Base interactions energy: -477.408 where: short stacking energy: -180.495 Base-Backbone interact. energy: -0.002 local terms energy: -167.108810 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -628.098910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.098910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.316282 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -177.023 Base-Backbone interact. energy: -0.000 local terms energy: -154.027131 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.691 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -630.604450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.604450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.755531 (E_RNA) where: Base-Base interactions energy: -475.564 where: short stacking energy: -181.700 Base-Backbone interact. energy: -0.321 local terms energy: -154.870977 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.886 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: 459 Temperature: 1.150000 Total energy: -608.598494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.598494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098321 (E_RNA) where: Base-Base interactions energy: -464.474 where: short stacking energy: -182.861 Base-Backbone interact. energy: -0.123 local terms energy: -145.433552 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -609.799065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.799065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.183965 (E_RNA) where: Base-Base interactions energy: -459.419 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.576 local terms energy: -150.302680 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -590.309457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630753 (E_RNA) where: Base-Base interactions energy: -452.901 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.001 local terms energy: -137.728734 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -46.070 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: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -582.544372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648172 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.006 local terms energy: -142.717998 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -46.383 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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -583.562293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.562293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170424 (E_RNA) where: Base-Base interactions energy: -443.393 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.004 local terms energy: -140.772519 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.065 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: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -642.157028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.157028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.360376 (E_RNA) where: Base-Base interactions energy: -480.780 where: short stacking energy: -181.693 Base-Backbone interact. energy: -0.003 local terms energy: -161.577787 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.012 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -643.512351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.512351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.764048 (E_RNA) where: Base-Base interactions energy: -488.362 where: short stacking energy: -184.923 Base-Backbone interact. energy: -0.001 local terms energy: -156.349760 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -639.251874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.251874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.361390 (E_RNA) where: Base-Base interactions energy: -481.376 where: short stacking energy: -185.019 Base-Backbone interact. energy: -0.002 local terms energy: -158.881501 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -629.083235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.083235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.286664 (E_RNA) where: Base-Base interactions energy: -463.789 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.005 local terms energy: -165.492580 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -51.863 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: -625.716274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.716274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.409441 (E_RNA) where: Base-Base interactions energy: -469.822 where: short stacking energy: -181.163 Base-Backbone interact. energy: -0.592 local terms energy: -156.195844 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -630.953241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.953241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.002884 (E_RNA) where: Base-Base interactions energy: -475.222 where: short stacking energy: -180.618 Base-Backbone interact. energy: -0.001 local terms energy: -155.779932 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.032 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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -616.090892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.090892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.339384 (E_RNA) where: Base-Base interactions energy: -468.140 where: short stacking energy: -182.477 Base-Backbone interact. energy: -0.005 local terms energy: -148.194779 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.728 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -601.265565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.509011 (E_RNA) where: Base-Base interactions energy: -447.317 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.001 local terms energy: -154.893235 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -578.865579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983245 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.006 local terms energy: -147.710427 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -585.438954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679122 (E_RNA) where: Base-Base interactions energy: -447.749 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.519 local terms energy: -137.411426 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -47.042 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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -645.938176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.938176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.403692 (E_RNA) where: Base-Base interactions energy: -483.847 where: short stacking energy: -188.274 Base-Backbone interact. energy: -0.122 local terms energy: -162.434364 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.914 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -645.121193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.121193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.375556 (E_RNA) where: Base-Base interactions energy: -490.984 where: short stacking energy: -186.689 Base-Backbone interact. energy: -0.158 local terms energy: -154.233655 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -634.596484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.596484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.616226 (E_RNA) where: Base-Base interactions energy: -481.058 where: short stacking energy: -185.260 Base-Backbone interact. energy: -0.001 local terms energy: -153.794229 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -640.674388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.674388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.838623 (E_RNA) where: Base-Base interactions energy: -476.437 where: short stacking energy: -183.592 Base-Backbone interact. energy: -0.005 local terms energy: -164.397078 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.556 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -625.604736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.724892 (E_RNA) where: Base-Base interactions energy: -474.822 where: short stacking energy: -183.905 Base-Backbone interact. energy: -0.240 local terms energy: -150.982517 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -616.761447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.761447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.135862 (E_RNA) where: Base-Base interactions energy: -460.914 where: short stacking energy: -175.575 Base-Backbone interact. energy: -0.003 local terms energy: -156.218775 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -615.288985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.288985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.649728 (E_RNA) where: Base-Base interactions energy: -464.227 where: short stacking energy: -178.585 Base-Backbone interact. energy: -0.240 local terms energy: -151.183013 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.432 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: 461 Temperature: 1.250000 Total energy: -600.699191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167913 (E_RNA) where: Base-Base interactions energy: -447.302 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.038 local terms energy: -153.827342 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -48.086 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: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -572.487792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.487792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959702 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.014 local terms energy: -138.378490 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -45.958 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -592.648177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.013967 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.002 local terms energy: -146.132188 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.388 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -646.389183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.389183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.592758 (E_RNA) where: Base-Base interactions energy: -483.997 where: short stacking energy: -185.536 Base-Backbone interact. energy: -0.161 local terms energy: -162.435232 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.241 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: 462 Temperature: 0.950000 Total energy: -646.731822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.731822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.109917 (E_RNA) where: Base-Base interactions energy: -490.146 where: short stacking energy: -188.356 Base-Backbone interact. energy: -0.125 local terms energy: -156.838518 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -47.180 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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -645.591999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.591999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.650797 (E_RNA) where: Base-Base interactions energy: -485.215 where: short stacking energy: -184.663 Base-Backbone interact. energy: -0.041 local terms energy: -161.168594 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -638.441549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.441549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.545444 (E_RNA) where: Base-Base interactions energy: -482.123 where: short stacking energy: -184.178 Base-Backbone interact. energy: -0.000 local terms energy: -156.422314 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -48.656 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -622.830442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.830442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.270189 (E_RNA) where: Base-Base interactions energy: -464.225 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.001 local terms energy: -159.044620 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -622.744221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.744221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.886400 (E_RNA) where: Base-Base interactions energy: -468.075 where: short stacking energy: -181.089 Base-Backbone interact. energy: -0.001 local terms energy: -154.810023 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -47.887 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: 462 Temperature: 1.200000 Total energy: -608.101562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.101562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.427882 (E_RNA) where: Base-Base interactions energy: -447.298 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.225 local terms energy: -161.736908 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -596.569132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.569132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766336 (E_RNA) where: Base-Base interactions energy: -460.394 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.001 local terms energy: -136.372140 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -598.941034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596990 (E_RNA) where: Base-Base interactions energy: -457.208 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.000 local terms energy: -142.388727 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -47.819 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: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -573.813232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336243 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.006 local terms energy: -131.260375 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -650.554900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.554900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.855088 (E_RNA) where: Base-Base interactions energy: -484.814 where: short stacking energy: -188.467 Base-Backbone interact. energy: -0.243 local terms energy: -165.798693 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -642.296329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.296329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.369281 (E_RNA) where: Base-Base interactions energy: -481.965 where: short stacking energy: -181.853 Base-Backbone interact. energy: -0.000 local terms energy: -160.403508 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -639.091317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.091317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.515090 (E_RNA) where: Base-Base interactions energy: -476.003 where: short stacking energy: -179.815 Base-Backbone interact. energy: -0.240 local terms energy: -163.272932 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -636.155875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.155875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.251079 (E_RNA) where: Base-Base interactions energy: -485.560 where: short stacking energy: -187.219 Base-Backbone interact. energy: -0.201 local terms energy: -150.489822 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -51.075 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: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -636.044909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.044909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.187253 (E_RNA) where: Base-Base interactions energy: -476.143 where: short stacking energy: -187.440 Base-Backbone interact. energy: -0.000 local terms energy: -160.043296 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -611.734222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.734222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.112771 (E_RNA) where: Base-Base interactions energy: -474.015 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.043 local terms energy: -138.324342 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -603.464282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.784745 (E_RNA) where: Base-Base interactions energy: -457.875 where: short stacking energy: -176.735 Base-Backbone interact. energy: -0.000 local terms energy: -147.406898 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -613.218480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.218480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.562850 (E_RNA) where: Base-Base interactions energy: -462.331 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.002 local terms energy: -151.229812 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -591.995237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554890 (E_RNA) where: Base-Base interactions energy: -446.534 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.001 local terms energy: -146.019987 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -566.581008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.581008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777697 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.051 local terms energy: -140.604527 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -46.701 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -654.989808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.989808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.070467 (E_RNA) where: Base-Base interactions energy: -485.669 where: short stacking energy: -186.533 Base-Backbone interact. energy: -0.000 local terms energy: -169.401198 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -643.679354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.679354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.823064 (E_RNA) where: Base-Base interactions energy: -478.583 where: short stacking energy: -182.557 Base-Backbone interact. energy: -0.247 local terms energy: -164.992859 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -52.088 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -638.966754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.966754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.086319 (E_RNA) where: Base-Base interactions energy: -473.883 where: short stacking energy: -180.319 Base-Backbone interact. energy: -1.207 local terms energy: -163.996444 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.182 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -635.697938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.697938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.783057 (E_RNA) where: Base-Base interactions energy: -477.654 where: short stacking energy: -183.400 Base-Backbone interact. energy: -0.333 local terms energy: -157.796824 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.582 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: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -617.641150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.641150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.841780 (E_RNA) where: Base-Base interactions energy: -461.178 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.089 local terms energy: -156.574977 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -615.112736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.112736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.308609 (E_RNA) where: Base-Base interactions energy: -465.199 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.770 local terms energy: -149.338877 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -49.512 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -608.541343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.541343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750855 (E_RNA) where: Base-Base interactions energy: -454.928 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.002 local terms energy: -153.821743 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -600.657766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805423 (E_RNA) where: Base-Base interactions energy: -451.584 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.000 local terms energy: -152.388150 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -605.592479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.592479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.046452 (E_RNA) where: Base-Base interactions energy: -449.778 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.135 local terms energy: -156.132784 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.776 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: 464 Temperature: 1.350000 Total energy: -559.901027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258046 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -163.259 Base-Backbone interact. energy: 0.460 local terms energy: -124.376371 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -43.742 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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -648.368359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.368359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.501531 (E_RNA) where: Base-Base interactions energy: -486.122 where: short stacking energy: -185.143 Base-Backbone interact. energy: -0.000 local terms energy: -162.378993 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -47.627 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: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -642.021183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.021183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.070724 (E_RNA) where: Base-Base interactions energy: -483.290 where: short stacking energy: -180.332 Base-Backbone interact. energy: -0.289 local terms energy: -160.397166 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -638.551839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.551839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.640060 (E_RNA) where: Base-Base interactions energy: -484.080 where: short stacking energy: -185.752 Base-Backbone interact. energy: 0.318 local terms energy: -154.877997 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.679 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -630.103530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.103530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.483060 (E_RNA) where: Base-Base interactions energy: -470.512 where: short stacking energy: -180.891 Base-Backbone interact. energy: -0.007 local terms energy: -159.964471 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.136 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: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -628.834168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.834168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.038036 (E_RNA) where: Base-Base interactions energy: -470.349 where: short stacking energy: -182.180 Base-Backbone interact. energy: -0.010 local terms energy: -158.679684 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.903 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -613.343575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.343575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.439336 (E_RNA) where: Base-Base interactions energy: -470.383 where: short stacking energy: -181.726 Base-Backbone interact. energy: -0.000 local terms energy: -143.056346 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -46.825 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -612.116755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.116755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.337398 (E_RNA) where: Base-Base interactions energy: -465.578 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.001 local terms energy: -146.757846 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -633.773761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.773761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.008741 (E_RNA) where: Base-Base interactions energy: -468.733 where: short stacking energy: -176.977 Base-Backbone interact. energy: -0.001 local terms energy: -165.275417 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.887 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -598.520121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.520121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087795 (E_RNA) where: Base-Base interactions energy: -452.248 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.210 local terms energy: -146.629789 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -554.973794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.973794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.141375 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.140 local terms energy: -105.695721 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -42.848 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -650.687296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.687296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.982864 (E_RNA) where: Base-Base interactions energy: -482.624 where: short stacking energy: -190.820 Base-Backbone interact. energy: -0.001 local terms energy: -168.357861 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -645.435641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.435641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.607718 (E_RNA) where: Base-Base interactions energy: -480.756 where: short stacking energy: -185.205 Base-Backbone interact. energy: -0.866 local terms energy: -163.985634 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -637.161417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.161417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.461239 (E_RNA) where: Base-Base interactions energy: -471.871 where: short stacking energy: -179.584 Base-Backbone interact. energy: -0.156 local terms energy: -165.434270 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -627.418500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.418500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.773629 (E_RNA) where: Base-Base interactions energy: -464.976 where: short stacking energy: -177.232 Base-Backbone interact. energy: -0.001 local terms energy: -162.796545 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -48.748 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -627.539609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.539609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.722529 (E_RNA) where: Base-Base interactions energy: -471.716 where: short stacking energy: -184.779 Base-Backbone interact. energy: -0.001 local terms energy: -156.005366 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -46.714 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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -605.493373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.560094 (E_RNA) where: Base-Base interactions energy: -463.608 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.216 local terms energy: -141.735896 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -46.140 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -616.895844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.895844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.302647 (E_RNA) where: Base-Base interactions energy: -456.948 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.242 local terms energy: -160.112573 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -50.275 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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -612.600157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.600157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.774024 (E_RNA) where: Base-Base interactions energy: -459.469 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.257 local terms energy: -153.047340 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.541 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -574.687461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153219 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.167 local terms energy: -142.948050 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -44.800 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -580.892171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.357805 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.244 local terms energy: -138.834151 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -653.195149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.195149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.326873 (E_RNA) where: Base-Base interactions energy: -489.920 where: short stacking energy: -182.744 Base-Backbone interact. energy: -0.000 local terms energy: -163.406898 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -650.037176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.037176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.455162 (E_RNA) where: Base-Base interactions energy: -481.170 where: short stacking energy: -186.182 Base-Backbone interact. energy: -0.395 local terms energy: -168.890178 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -638.311465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.311465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.585575 (E_RNA) where: Base-Base interactions energy: -477.512 where: short stacking energy: -186.181 Base-Backbone interact. energy: -0.000 local terms energy: -161.073066 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -46.852 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: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -627.733534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.733534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.899581 (E_RNA) where: Base-Base interactions energy: -476.164 where: short stacking energy: -181.948 Base-Backbone interact. energy: -0.204 local terms energy: -151.531577 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.896 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -627.007400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.007400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.340410 (E_RNA) where: Base-Base interactions energy: -469.169 where: short stacking energy: -178.207 Base-Backbone interact. energy: -0.534 local terms energy: -157.637440 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -624.702015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.702015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.993826 (E_RNA) where: Base-Base interactions energy: -472.997 where: short stacking energy: -183.540 Base-Backbone interact. energy: -0.005 local terms energy: -151.991239 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.863 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -606.609204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.419528 (E_RNA) where: Base-Base interactions energy: -448.272 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.003 local terms energy: -159.144852 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -568.687915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.687915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393893 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.007 local terms energy: -142.223649 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -45.127 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -593.989274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359739 (E_RNA) where: Base-Base interactions energy: -447.384 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.001 local terms energy: -146.975318 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.981 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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -577.991263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268525 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.810 local terms energy: -129.109044 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -47.071 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -655.059249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.059249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.174636 (E_RNA) where: Base-Base interactions energy: -481.555 where: short stacking energy: -184.245 Base-Backbone interact. energy: -0.002 local terms energy: -173.617727 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -51.773 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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -654.657072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.657072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.850029 (E_RNA) where: Base-Base interactions energy: -488.944 where: short stacking energy: -184.634 Base-Backbone interact. energy: -0.005 local terms energy: -166.127697 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -642.568093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.568093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.749120 (E_RNA) where: Base-Base interactions energy: -484.229 where: short stacking energy: -186.029 Base-Backbone interact. energy: 0.983 local terms energy: -159.503582 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -630.709593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.709593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.535862 (E_RNA) where: Base-Base interactions energy: -472.704 where: short stacking energy: -182.200 Base-Backbone interact. energy: -0.469 local terms energy: -158.362297 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -641.298130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.298130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.589959 (E_RNA) where: Base-Base interactions energy: -485.263 where: short stacking energy: -188.456 Base-Backbone interact. energy: -0.000 local terms energy: -156.511888 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.292 (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: 468 Temperature: 1.150000 Total energy: -610.338599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.338599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.570721 (E_RNA) where: Base-Base interactions energy: -456.041 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.024 local terms energy: -154.505158 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -50.615 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -601.791295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.402040 (E_RNA) where: Base-Base interactions energy: -454.959 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.042 local terms energy: -147.400772 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -591.499547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.499547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.622830 (E_RNA) where: Base-Base interactions energy: -458.517 where: short stacking energy: -180.263 Base-Backbone interact. energy: -0.001 local terms energy: -133.104693 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -48.191 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -588.593993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672967 (E_RNA) where: Base-Base interactions energy: -445.186 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.217 local terms energy: -144.155278 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -585.572889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266763 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.418 local terms energy: -144.092814 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -49.421 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -653.939966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.939966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.174613 (E_RNA) where: Base-Base interactions energy: -489.414 where: short stacking energy: -190.490 Base-Backbone interact. energy: -0.739 local terms energy: -164.021158 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.618 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -642.751231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.751231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.851684 (E_RNA) where: Base-Base interactions energy: -474.958 where: short stacking energy: -183.592 Base-Backbone interact. energy: -0.239 local terms energy: -167.654962 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.822 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -638.875850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.875850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.236132 (E_RNA) where: Base-Base interactions energy: -471.605 where: short stacking energy: -177.488 Base-Backbone interact. energy: -0.615 local terms energy: -167.015264 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.309 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -633.138973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.138973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.359215 (E_RNA) where: Base-Base interactions energy: -475.144 where: short stacking energy: -181.460 Base-Backbone interact. energy: -0.041 local terms energy: -158.174462 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.814 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -627.633411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.633411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.001466 (E_RNA) where: Base-Base interactions energy: -472.139 where: short stacking energy: -181.419 Base-Backbone interact. energy: -0.412 local terms energy: -155.450242 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -614.996533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.996533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.411686 (E_RNA) where: Base-Base interactions energy: -469.385 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.001 local terms energy: -146.026026 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -598.676287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.676287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.907406 (E_RNA) where: Base-Base interactions energy: -458.386 where: short stacking energy: -174.042 Base-Backbone interact. energy: -0.000 local terms energy: -140.521334 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.135 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: 469 Temperature: 1.250000 Total energy: -610.971297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.971297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.865898 (E_RNA) where: Base-Base interactions energy: -463.166 where: short stacking energy: -177.016 Base-Backbone interact. energy: -0.001 local terms energy: -148.699176 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -580.831069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347701 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.049 local terms energy: -142.794032 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -595.953106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.435975 (E_RNA) where: Base-Base interactions energy: -448.840 where: short stacking energy: -176.261 Base-Backbone interact. energy: -0.008 local terms energy: -147.588358 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.808 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -651.788523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.788523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.064024 (E_RNA) where: Base-Base interactions energy: -483.948 where: short stacking energy: -189.465 Base-Backbone interact. energy: -0.211 local terms energy: -167.905007 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.368 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -643.574085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.574085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.809016 (E_RNA) where: Base-Base interactions energy: -477.865 where: short stacking energy: -181.876 Base-Backbone interact. energy: -0.506 local terms energy: -165.437523 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -49.374 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -635.616786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.616786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.863522 (E_RNA) where: Base-Base interactions energy: -470.020 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.280 local terms energy: -165.563232 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.185 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: 470 Temperature: 1.050000 Total energy: -628.970260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.970260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.185086 (E_RNA) where: Base-Base interactions energy: -469.241 where: short stacking energy: -178.479 Base-Backbone interact. energy: -0.438 local terms energy: -159.506051 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -628.376777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.376777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.678570 (E_RNA) where: Base-Base interactions energy: -469.331 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.019 local terms energy: -159.329091 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -620.805217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.805217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.940409 (E_RNA) where: Base-Base interactions energy: -468.668 where: short stacking energy: -177.492 Base-Backbone interact. energy: -0.041 local terms energy: -152.231052 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -49.820 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -618.667703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.667703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.312373 (E_RNA) where: Base-Base interactions energy: -461.232 where: short stacking energy: -177.164 Base-Backbone interact. energy: -0.004 local terms energy: -158.457350 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -600.000689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.472774 (E_RNA) where: Base-Base interactions energy: -461.907 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.042 local terms energy: -138.523378 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -595.268163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.661962 (E_RNA) where: Base-Base interactions energy: -456.919 where: short stacking energy: -176.280 Base-Backbone interact. energy: -0.001 local terms energy: -138.741703 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -587.872292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.228523 (E_RNA) where: Base-Base interactions energy: -451.580 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.123 local terms energy: -136.525542 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -45.659 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: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -647.870929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.870929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.961279 (E_RNA) where: Base-Base interactions energy: -481.922 where: short stacking energy: -188.429 Base-Backbone interact. energy: -0.122 local terms energy: -167.710662 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -649.989058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.989058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.120397 (E_RNA) where: Base-Base interactions energy: -482.469 where: short stacking energy: -186.016 Base-Backbone interact. energy: -0.166 local terms energy: -167.485377 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -51.341 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: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -646.014128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.014128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.062592 (E_RNA) where: Base-Base interactions energy: -479.249 where: short stacking energy: -181.150 Base-Backbone interact. energy: -0.134 local terms energy: -166.679870 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -48.482 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -632.592952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.592952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.153900 (E_RNA) where: Base-Base interactions energy: -474.567 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.001 local terms energy: -158.585204 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.952 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: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -622.182219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.182219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.723357 (E_RNA) where: Base-Base interactions energy: -465.481 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.282 local terms energy: -156.960125 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.697 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: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -610.656820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989469 (E_RNA) where: Base-Base interactions energy: -467.495 where: short stacking energy: -180.681 Base-Backbone interact. energy: -0.002 local terms energy: -143.492273 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -612.080639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.080639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.327216 (E_RNA) where: Base-Base interactions energy: -462.312 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.212 local terms energy: -149.803673 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -47.439 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -614.516007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.516007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.717470 (E_RNA) where: Base-Base interactions energy: -467.900 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.004 local terms energy: -146.813267 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -600.974778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.974778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.410214 (E_RNA) where: Base-Base interactions energy: -449.089 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.576 local terms energy: -151.745128 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -584.438778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723399 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.002 local terms energy: -140.471022 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.651 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: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -652.958735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.958735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.332255 (E_RNA) where: Base-Base interactions energy: -487.457 where: short stacking energy: -187.285 Base-Backbone interact. energy: -0.001 local terms energy: -165.874298 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -639.835792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.835792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.936754 (E_RNA) where: Base-Base interactions energy: -479.023 where: short stacking energy: -183.169 Base-Backbone interact. energy: -0.212 local terms energy: -160.757932 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -641.929729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.929729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.997056 (E_RNA) where: Base-Base interactions energy: -477.453 where: short stacking energy: -182.521 Base-Backbone interact. energy: -0.001 local terms energy: -164.542561 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.727 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -631.064599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.064599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.419043 (E_RNA) where: Base-Base interactions energy: -471.942 where: short stacking energy: -181.084 Base-Backbone interact. energy: -0.041 local terms energy: -159.435321 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -50.891 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: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -639.786546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.786546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.913547 (E_RNA) where: Base-Base interactions energy: -482.866 where: short stacking energy: -187.081 Base-Backbone interact. energy: -0.000 local terms energy: -157.047702 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -611.138199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.138199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.236442 (E_RNA) where: Base-Base interactions energy: -460.598 where: short stacking energy: -177.278 Base-Backbone interact. energy: -0.280 local terms energy: -150.358854 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -609.137385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.137385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297930 (E_RNA) where: Base-Base interactions energy: -467.212 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.002 local terms energy: -142.083834 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.779 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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -604.853805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967510 (E_RNA) where: Base-Base interactions energy: -462.603 where: short stacking energy: -176.474 Base-Backbone interact. energy: -0.041 local terms energy: -143.009096 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -596.164333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.366494 (E_RNA) where: Base-Base interactions energy: -461.724 where: short stacking energy: -176.133 Base-Backbone interact. energy: -0.010 local terms energy: -134.942677 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.202 (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: 472 Temperature: 1.350000 Total energy: -571.380461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789382 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.018 local terms energy: -135.877909 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -48.770 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: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -657.430991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.430991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.586769 (E_RNA) where: Base-Base interactions energy: -491.506 where: short stacking energy: -189.598 Base-Backbone interact. energy: -0.041 local terms energy: -166.039372 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -648.525393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.525393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.552071 (E_RNA) where: Base-Base interactions energy: -485.264 where: short stacking energy: -185.610 Base-Backbone interact. energy: -0.415 local terms energy: -162.898975 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.027 (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: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -638.114353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.114353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.326454 (E_RNA) where: Base-Base interactions energy: -482.919 where: short stacking energy: -184.670 Base-Backbone interact. energy: -0.002 local terms energy: -155.404995 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -639.366728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.366728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.436592 (E_RNA) where: Base-Base interactions energy: -481.625 where: short stacking energy: -182.292 Base-Backbone interact. energy: -0.219 local terms energy: -157.740150 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -619.536565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.536565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.798068 (E_RNA) where: Base-Base interactions energy: -463.370 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.002 local terms energy: -156.426420 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -639.912369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.912369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.157316 (E_RNA) where: Base-Base interactions energy: -482.630 where: short stacking energy: -184.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.527134 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.211 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -603.215646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.429231 (E_RNA) where: Base-Base interactions energy: -455.490 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.286 local terms energy: -147.653294 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.290 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: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -602.068575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.528533 (E_RNA) where: Base-Base interactions energy: -458.751 where: short stacking energy: -177.741 Base-Backbone interact. energy: -0.001 local terms energy: -143.775948 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -51.321 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: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -595.756270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.756270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156559 (E_RNA) where: Base-Base interactions energy: -453.654 where: short stacking energy: -174.857 Base-Backbone interact. energy: -0.003 local terms energy: -143.471630 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -591.657621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843415 (E_RNA) where: Base-Base interactions energy: -458.128 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.004 local terms energy: -133.711232 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -44.673 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: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -657.098490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.098490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.414390 (E_RNA) where: Base-Base interactions energy: -490.370 where: short stacking energy: -189.381 Base-Backbone interact. energy: -0.001 local terms energy: -167.043381 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -654.885456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.885456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.940547 (E_RNA) where: Base-Base interactions energy: -491.371 where: short stacking energy: -187.318 Base-Backbone interact. energy: -0.042 local terms energy: -163.527432 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -639.362518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.362518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.362518 (E_RNA) where: Base-Base interactions energy: -482.658 where: short stacking energy: -182.662 Base-Backbone interact. energy: -0.002 local terms energy: -157.670026 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -628.908686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.908686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.146815 (E_RNA) where: Base-Base interactions energy: -471.433 where: short stacking energy: -176.631 Base-Backbone interact. energy: 0.518 local terms energy: -158.232080 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -634.469166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.469166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.539566 (E_RNA) where: Base-Base interactions energy: -479.082 where: short stacking energy: -179.710 Base-Backbone interact. energy: -0.002 local terms energy: -155.456049 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.295 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -612.038481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.038481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.205136 (E_RNA) where: Base-Base interactions energy: -465.307 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.046 local terms energy: -146.852318 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -50.950 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: 474 Temperature: 1.200000 Total energy: -609.021259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.021259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.613585 (E_RNA) where: Base-Base interactions energy: -450.758 where: short stacking energy: -176.174 Base-Backbone interact. energy: -0.005 local terms energy: -158.850787 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.581 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -596.903463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098568 (E_RNA) where: Base-Base interactions energy: -460.280 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.000 local terms energy: -136.817867 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.960 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: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -587.185956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.185956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762531 (E_RNA) where: Base-Base interactions energy: -448.388 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.021 local terms energy: -139.353729 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -47.127 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -576.729531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388857 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.367 local terms energy: -141.460982 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -650.768374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.768374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.841166 (E_RNA) where: Base-Base interactions energy: -488.695 where: short stacking energy: -182.632 Base-Backbone interact. energy: -0.000 local terms energy: -163.079389 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -643.715985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.715985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.929027 (E_RNA) where: Base-Base interactions energy: -482.127 where: short stacking energy: -182.601 Base-Backbone interact. energy: -0.002 local terms energy: -161.800397 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -637.275284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.275284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.443070 (E_RNA) where: Base-Base interactions energy: -471.529 where: short stacking energy: -184.230 Base-Backbone interact. energy: -0.126 local terms energy: -165.788125 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -640.528719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.528719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.733260 (E_RNA) where: Base-Base interactions energy: -479.048 where: short stacking energy: -182.102 Base-Backbone interact. energy: -0.241 local terms energy: -161.444649 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -627.477052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.477052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.654331 (E_RNA) where: Base-Base interactions energy: -470.260 where: short stacking energy: -178.912 Base-Backbone interact. energy: -0.001 local terms energy: -157.393965 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.541 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -617.890909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.890909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.392497 (E_RNA) where: Base-Base interactions energy: -463.768 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.077 local terms energy: -154.547914 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.752 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -618.021665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.021665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.217218 (E_RNA) where: Base-Base interactions energy: -473.011 where: short stacking energy: -180.452 Base-Backbone interact. energy: -0.213 local terms energy: -144.992787 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.938 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: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -590.930940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139433 (E_RNA) where: Base-Base interactions energy: -460.801 where: short stacking energy: -176.957 Base-Backbone interact. energy: 1.582 local terms energy: -131.920570 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -46.305 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: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -599.710773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167760 (E_RNA) where: Base-Base interactions energy: -452.037 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.001 local terms energy: -148.129742 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.314 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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -576.142959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361482 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.001 local terms energy: -132.593659 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -649.665466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.665466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.874036 (E_RNA) where: Base-Base interactions energy: -490.836 where: short stacking energy: -187.142 Base-Backbone interact. energy: -0.002 local terms energy: -159.036048 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -52.219 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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -645.222916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.222916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.607150 (E_RNA) where: Base-Base interactions energy: -479.259 where: short stacking energy: -184.716 Base-Backbone interact. energy: -0.004 local terms energy: -166.343891 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -636.219578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.219578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.680498 (E_RNA) where: Base-Base interactions energy: -475.384 where: short stacking energy: -181.671 Base-Backbone interact. energy: -0.613 local terms energy: -160.683710 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.549 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: 476 Temperature: 1.050000 Total energy: -643.626020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.626020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.845199 (E_RNA) where: Base-Base interactions energy: -477.247 where: short stacking energy: -184.543 Base-Backbone interact. energy: -0.122 local terms energy: -166.476193 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.392 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: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -625.768077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.768077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.874917 (E_RNA) where: Base-Base interactions energy: -475.270 where: short stacking energy: -180.355 Base-Backbone interact. energy: -0.168 local terms energy: -150.436583 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -47.993 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -623.164206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.164206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.224926 (E_RNA) where: Base-Base interactions energy: -476.679 where: short stacking energy: -183.747 Base-Backbone interact. energy: -0.575 local terms energy: -147.931837 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -603.960196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405391 (E_RNA) where: Base-Base interactions energy: -462.653 where: short stacking energy: -178.846 Base-Backbone interact. energy: -0.282 local terms energy: -141.470320 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -594.115698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424670 (E_RNA) where: Base-Base interactions energy: -452.606 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.002 local terms energy: -141.816259 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -44.348 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: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -589.608104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412783 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.006 local terms energy: -144.173974 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -584.865362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151974 (E_RNA) where: Base-Base interactions energy: -450.841 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.011 local terms energy: -134.300020 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -46.892 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: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -649.583135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.583135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.860341 (E_RNA) where: Base-Base interactions energy: -481.593 where: short stacking energy: -182.487 Base-Backbone interact. energy: -0.004 local terms energy: -168.263274 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -51.323 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: 477 Temperature: 0.950000 Total energy: -641.896530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.896530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.073924 (E_RNA) where: Base-Base interactions energy: -479.207 where: short stacking energy: -182.900 Base-Backbone interact. energy: -0.001 local terms energy: -162.865634 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -51.248 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -640.497946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.497946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.750119 (E_RNA) where: Base-Base interactions energy: -480.337 where: short stacking energy: -185.282 Base-Backbone interact. energy: -0.000 local terms energy: -160.412613 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -625.966481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.966481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.183179 (E_RNA) where: Base-Base interactions energy: -476.603 where: short stacking energy: -178.041 Base-Backbone interact. energy: -1.235 local terms energy: -148.345005 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -47.654 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -629.216490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.216490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.591564 (E_RNA) where: Base-Base interactions energy: -467.218 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.001 local terms energy: -162.373254 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.494 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -624.020490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.020490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.373822 (E_RNA) where: Base-Base interactions energy: -471.551 where: short stacking energy: -181.209 Base-Backbone interact. energy: -0.001 local terms energy: -152.822196 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -609.535703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.535703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.003161 (E_RNA) where: Base-Base interactions energy: -470.821 where: short stacking energy: -182.924 Base-Backbone interact. energy: -0.000 local terms energy: -139.540973 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -595.820998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.820998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.315754 (E_RNA) where: Base-Base interactions energy: -455.818 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.891 local terms energy: -141.360385 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -581.139811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.139811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.803793 (E_RNA) where: Base-Base interactions energy: -452.543 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.165 local terms energy: -129.095667 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -581.965745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.965745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.257228 (E_RNA) where: Base-Base interactions energy: -459.306 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.217 local terms energy: -122.734019 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -45.572 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -650.118557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.118557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.301198 (E_RNA) where: Base-Base interactions energy: -485.712 where: short stacking energy: -186.311 Base-Backbone interact. energy: -0.010 local terms energy: -164.579364 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -648.105955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.105955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.209354 (E_RNA) where: Base-Base interactions energy: -489.299 where: short stacking energy: -187.721 Base-Backbone interact. energy: -0.003 local terms energy: -158.906709 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -639.902233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.902233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.155799 (E_RNA) where: Base-Base interactions energy: -482.476 where: short stacking energy: -183.558 Base-Backbone interact. energy: -0.000 local terms energy: -157.679518 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -629.659426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.659426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.845670 (E_RNA) where: Base-Base interactions energy: -473.153 where: short stacking energy: -179.581 Base-Backbone interact. energy: -0.574 local terms energy: -156.118052 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -49.319 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -623.843689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.843689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.245443 (E_RNA) where: Base-Base interactions energy: -473.490 where: short stacking energy: -182.874 Base-Backbone interact. energy: -0.008 local terms energy: -150.747910 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.949 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -616.312487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.312487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.746690 (E_RNA) where: Base-Base interactions energy: -465.347 where: short stacking energy: -175.154 Base-Backbone interact. energy: 0.116 local terms energy: -151.516346 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -620.073899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.073899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.133339 (E_RNA) where: Base-Base interactions energy: -462.394 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.518 local terms energy: -157.221762 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.440 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: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -601.950553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.141517 (E_RNA) where: Base-Base interactions energy: -456.983 where: short stacking energy: -173.899 Base-Backbone interact. energy: -0.008 local terms energy: -145.419182 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -598.282507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678990 (E_RNA) where: Base-Base interactions energy: -452.131 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.043 local terms energy: -146.504293 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -50.819 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -583.872771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082412 (E_RNA) where: Base-Base interactions energy: -446.315 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.037 local terms energy: -138.730655 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -47.740 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -651.121884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.121884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.271835 (E_RNA) where: Base-Base interactions energy: -475.702 where: short stacking energy: -178.921 Base-Backbone interact. energy: -0.252 local terms energy: -175.318491 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.717 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -651.860392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.860392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.127799 (E_RNA) where: Base-Base interactions energy: -486.079 where: short stacking energy: -184.780 Base-Backbone interact. energy: -0.157 local terms energy: -165.891999 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -638.318533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.318533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.404317 (E_RNA) where: Base-Base interactions energy: -479.132 where: short stacking energy: -184.536 Base-Backbone interact. energy: -0.041 local terms energy: -159.231257 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -632.972438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.972438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.060025 (E_RNA) where: Base-Base interactions energy: -481.683 where: short stacking energy: -184.886 Base-Backbone interact. energy: -0.005 local terms energy: -151.371302 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -628.266347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.266347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.352550 (E_RNA) where: Base-Base interactions energy: -468.668 where: short stacking energy: -179.020 Base-Backbone interact. energy: -0.005 local terms energy: -159.680411 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -52.255 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: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -613.956315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.956315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.541545 (E_RNA) where: Base-Base interactions energy: -464.176 where: short stacking energy: -177.947 Base-Backbone interact. energy: -0.000 local terms energy: -150.365051 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -607.984951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653180 (E_RNA) where: Base-Base interactions energy: -459.848 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.786 local terms energy: -148.019266 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -625.111267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.111267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.550311 (E_RNA) where: Base-Base interactions energy: -468.868 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.000 local terms energy: -156.681809 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -605.943349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.943349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203943 (E_RNA) where: Base-Base interactions energy: -458.663 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.001 local terms energy: -147.930225 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -582.185502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.185502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773470 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.001 local terms energy: -140.669909 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -47.296 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -652.232544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.232544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.358782 (E_RNA) where: Base-Base interactions energy: -497.255 where: short stacking energy: -190.434 Base-Backbone interact. energy: -0.156 local terms energy: -154.948173 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.212 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -648.701072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.701072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.726443 (E_RNA) where: Base-Base interactions energy: -482.218 where: short stacking energy: -178.799 Base-Backbone interact. energy: -0.280 local terms energy: -166.228207 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -50.760 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -644.768412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.768412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.834053 (E_RNA) where: Base-Base interactions energy: -490.724 where: short stacking energy: -185.405 Base-Backbone interact. energy: -0.290 local terms energy: -153.820102 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.175 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: 480 Temperature: 1.050000 Total energy: -636.787015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.787015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.085782 (E_RNA) where: Base-Base interactions energy: -478.723 where: short stacking energy: -186.170 Base-Backbone interact. energy: -0.005 local terms energy: -158.357529 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -622.677521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.677521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.254820 (E_RNA) where: Base-Base interactions energy: -463.925 where: short stacking energy: -177.100 Base-Backbone interact. energy: -0.157 local terms energy: -159.451023 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -625.774758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.774758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.834006 (E_RNA) where: Base-Base interactions energy: -480.229 where: short stacking energy: -181.783 Base-Backbone interact. energy: -0.077 local terms energy: -145.527912 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -47.165 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: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -615.900218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.900218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.114519 (E_RNA) where: Base-Base interactions energy: -463.713 where: short stacking energy: -180.006 Base-Backbone interact. energy: -0.450 local terms energy: -151.951992 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.065 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: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -611.121101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.121101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.488348 (E_RNA) where: Base-Base interactions energy: -454.503 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.000 local terms energy: -156.984987 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.390 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -605.539262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.539262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632965 (E_RNA) where: Base-Base interactions energy: -463.105 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.001 local terms energy: -142.526504 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -49.349 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: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -592.749631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164995 (E_RNA) where: Base-Base interactions energy: -450.189 where: short stacking energy: -174.229 Base-Backbone interact. energy: -0.001 local terms energy: -142.975010 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.455 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -653.446968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.446968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.533364 (E_RNA) where: Base-Base interactions energy: -490.048 where: short stacking energy: -182.698 Base-Backbone interact. energy: -0.000 local terms energy: -163.485188 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -48.821 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: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -651.224220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.224220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.378838 (E_RNA) where: Base-Base interactions energy: -493.356 where: short stacking energy: -190.763 Base-Backbone interact. energy: -0.001 local terms energy: -158.021160 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -642.057555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.057555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.091461 (E_RNA) where: Base-Base interactions energy: -475.407 where: short stacking energy: -179.741 Base-Backbone interact. energy: -0.003 local terms energy: -166.681618 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -636.191875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.191875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.660101 (E_RNA) where: Base-Base interactions energy: -473.606 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.876 local terms energy: -162.178074 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.245 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -636.415474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.415474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.964848 (E_RNA) where: Base-Base interactions energy: -475.610 where: short stacking energy: -181.919 Base-Backbone interact. energy: -0.003 local terms energy: -161.351682 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.310 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -617.381281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.381281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.668633 (E_RNA) where: Base-Base interactions energy: -470.941 where: short stacking energy: -180.653 Base-Backbone interact. energy: -0.286 local terms energy: -146.441348 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -605.550602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805764 (E_RNA) where: Base-Base interactions energy: -462.682 where: short stacking energy: -179.581 Base-Backbone interact. energy: -0.122 local terms energy: -143.001429 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.640 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -598.905476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.905476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116145 (E_RNA) where: Base-Base interactions energy: -453.456 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.002 local terms energy: -145.658833 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -49.086 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: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -594.084584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442734 (E_RNA) where: Base-Base interactions energy: -452.023 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.002 local terms energy: -142.417934 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.208 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -591.432964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894946 (E_RNA) where: Base-Base interactions energy: -447.002 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.002 local terms energy: -144.890258 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -47.678 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -658.711213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.711213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.783265 (E_RNA) where: Base-Base interactions energy: -489.530 where: short stacking energy: -186.175 Base-Backbone interact. energy: -0.000 local terms energy: -169.252501 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -650.983412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.983412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.176341 (E_RNA) where: Base-Base interactions energy: -483.198 where: short stacking energy: -183.712 Base-Backbone interact. energy: -0.122 local terms energy: -167.986673 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.193 (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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -646.331122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.331122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.471185 (E_RNA) where: Base-Base interactions energy: -479.818 where: short stacking energy: -185.141 Base-Backbone interact. energy: -0.279 local terms energy: -166.373510 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.569 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: 482 Temperature: 1.050000 Total energy: -638.811511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.811511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.965032 (E_RNA) where: Base-Base interactions energy: -477.369 where: short stacking energy: -182.762 Base-Backbone interact. energy: -0.582 local terms energy: -161.013900 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.113 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: 482 Temperature: 1.100000 Total energy: -627.151523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.151523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.534934 (E_RNA) where: Base-Base interactions energy: -471.546 where: short stacking energy: -179.641 Base-Backbone interact. energy: -0.000 local terms energy: -155.988795 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -621.176756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.176756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.256178 (E_RNA) where: Base-Base interactions energy: -469.464 where: short stacking energy: -180.602 Base-Backbone interact. energy: -0.042 local terms energy: -151.750283 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -46.940 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: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -613.015626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.015626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.053912 (E_RNA) where: Base-Base interactions energy: -460.498 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.042 local terms energy: -152.513732 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -48.289 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: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -592.177808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568730 (E_RNA) where: Base-Base interactions energy: -453.770 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.218 local terms energy: -138.580730 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.028 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -598.702746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.269126 (E_RNA) where: Base-Base interactions energy: -459.935 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.122 local terms energy: -139.211441 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -590.221495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667022 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.005 local terms energy: -145.161359 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -47.154 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: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -657.154581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.154581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.317011 (E_RNA) where: Base-Base interactions energy: -488.851 where: short stacking energy: -192.232 Base-Backbone interact. energy: -0.003 local terms energy: -168.463399 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -646.970561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.970561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.264185 (E_RNA) where: Base-Base interactions energy: -486.906 where: short stacking energy: -187.022 Base-Backbone interact. energy: -0.254 local terms energy: -160.104190 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.945 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: 483 Temperature: 1.000000 Total energy: -640.624601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.624601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.723849 (E_RNA) where: Base-Base interactions energy: -479.748 where: short stacking energy: -184.910 Base-Backbone interact. energy: -0.000 local terms energy: -160.976128 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.406 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -631.124453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.124453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.257716 (E_RNA) where: Base-Base interactions energy: -481.668 where: short stacking energy: -184.678 Base-Backbone interact. energy: -0.000 local terms energy: -151.228059 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -621.895238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.895238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.111610 (E_RNA) where: Base-Base interactions energy: -465.964 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.576 local terms energy: -156.870485 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -624.358846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.358846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.827549 (E_RNA) where: Base-Base interactions energy: -463.371 where: short stacking energy: -181.600 Base-Backbone interact. energy: -0.041 local terms energy: -161.415373 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.834 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: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -605.443306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.443306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.479588 (E_RNA) where: Base-Base interactions energy: -451.837 where: short stacking energy: -170.719 Base-Backbone interact. energy: -0.043 local terms energy: -153.599233 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.965 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: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -601.943016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.402751 (E_RNA) where: Base-Base interactions energy: -454.379 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.000 local terms energy: -148.023595 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -49.795 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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -585.919143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.626188 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.006 local terms energy: -145.345753 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -593.107143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368120 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.157 local terms energy: -143.651423 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -50.362 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: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -655.715923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.715923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.767528 (E_RNA) where: Base-Base interactions energy: -487.520 where: short stacking energy: -184.464 Base-Backbone interact. energy: -0.042 local terms energy: -168.205739 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -50.762 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -650.859496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.859496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.931189 (E_RNA) where: Base-Base interactions energy: -483.580 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.001 local terms energy: -167.350752 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -640.357083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.357083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.524097 (E_RNA) where: Base-Base interactions energy: -479.113 where: short stacking energy: -182.147 Base-Backbone interact. energy: -0.000 local terms energy: -161.904280 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -635.120524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.120524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.496511 (E_RNA) where: Base-Base interactions energy: -484.161 where: short stacking energy: -183.907 Base-Backbone interact. energy: -0.001 local terms energy: -151.334096 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.127 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: 484 Temperature: 1.100000 Total energy: -640.118167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.118167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.210499 (E_RNA) where: Base-Base interactions energy: -484.071 where: short stacking energy: -185.834 Base-Backbone interact. energy: -0.354 local terms energy: -155.785145 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.166 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: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -619.781282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.781282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.974165 (E_RNA) where: Base-Base interactions energy: -469.706 where: short stacking energy: -178.801 Base-Backbone interact. energy: -0.290 local terms energy: -149.978043 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -49.213 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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -610.417557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.205478 (E_RNA) where: Base-Base interactions energy: -466.653 where: short stacking energy: -177.790 Base-Backbone interact. energy: -0.282 local terms energy: -144.775958 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -587.979534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.979534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501121 (E_RNA) where: Base-Base interactions energy: -458.586 where: short stacking energy: -178.157 Base-Backbone interact. energy: -0.001 local terms energy: -129.914139 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -48.147 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -589.550371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041280 (E_RNA) where: Base-Base interactions energy: -444.290 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.002 local terms energy: -145.749213 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -586.536182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.536182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883056 (E_RNA) where: Base-Base interactions energy: -451.556 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.003 local terms energy: -135.323933 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.520 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: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -648.565914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.565914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.795393 (E_RNA) where: Base-Base interactions energy: -486.958 where: short stacking energy: -185.599 Base-Backbone interact. energy: -0.004 local terms energy: -161.833401 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -647.620562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.620562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.922921 (E_RNA) where: Base-Base interactions energy: -486.816 where: short stacking energy: -188.867 Base-Backbone interact. energy: -0.001 local terms energy: -161.105470 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -638.097159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.097159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.287110 (E_RNA) where: Base-Base interactions energy: -481.393 where: short stacking energy: -182.959 Base-Backbone interact. energy: 0.097 local terms energy: -156.990606 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -633.991566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.991566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.300883 (E_RNA) where: Base-Base interactions energy: -468.569 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.042 local terms energy: -165.689506 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -51.232 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: 485 Temperature: 1.100000 Total energy: -632.580534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.580534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.876941 (E_RNA) where: Base-Base interactions energy: -475.403 where: short stacking energy: -185.353 Base-Backbone interact. energy: -0.122 local terms energy: -157.352372 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -611.053545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.053545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.726749 (E_RNA) where: Base-Base interactions energy: -450.162 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.577 local terms energy: -160.987741 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -609.550011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.550011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.105108 (E_RNA) where: Base-Base interactions energy: -466.761 where: short stacking energy: -178.874 Base-Backbone interact. energy: -0.003 local terms energy: -143.341577 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -606.269948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.269948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.835682 (E_RNA) where: Base-Base interactions energy: -457.218 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.561 local terms energy: -149.057352 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -593.830942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.830942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196004 (E_RNA) where: Base-Base interactions energy: -449.596 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.289 local terms energy: -144.311285 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -49.441 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -597.403376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514554 (E_RNA) where: Base-Base interactions energy: -459.684 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.007 local terms energy: -139.078094 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -644.308848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.308848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.465372 (E_RNA) where: Base-Base interactions energy: -480.203 where: short stacking energy: -182.367 Base-Backbone interact. energy: -0.000 local terms energy: -164.262451 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.221 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: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -643.102968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.102968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.436381 (E_RNA) where: Base-Base interactions energy: -474.186 where: short stacking energy: -179.262 Base-Backbone interact. energy: -0.000 local terms energy: -169.288219 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -635.861624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.861624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.008308 (E_RNA) where: Base-Base interactions energy: -477.036 where: short stacking energy: -181.532 Base-Backbone interact. energy: -0.618 local terms energy: -158.354373 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -636.162110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.162110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.349948 (E_RNA) where: Base-Base interactions energy: -472.775 where: short stacking energy: -181.535 Base-Backbone interact. energy: -0.002 local terms energy: -163.572679 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.784 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: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -622.446606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.446606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.795496 (E_RNA) where: Base-Base interactions energy: -468.340 where: short stacking energy: -180.059 Base-Backbone interact. energy: -0.045 local terms energy: -154.410154 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -51.515 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: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -621.449712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.449712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.039609 (E_RNA) where: Base-Base interactions energy: -473.341 where: short stacking energy: -179.748 Base-Backbone interact. energy: -0.614 local terms energy: -148.085281 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -609.738814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.738814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.118015 (E_RNA) where: Base-Base interactions energy: -464.613 where: short stacking energy: -181.309 Base-Backbone interact. energy: -0.044 local terms energy: -145.460959 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.145 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: 486 Temperature: 1.250000 Total energy: -599.589592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999225 (E_RNA) where: Base-Base interactions energy: -451.350 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.212 local terms energy: -148.437304 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -610.866219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.866219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.200681 (E_RNA) where: Base-Base interactions energy: -461.216 where: short stacking energy: -175.140 Base-Backbone interact. energy: -0.125 local terms energy: -150.549719 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -583.824149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321128 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.006 local terms energy: -138.204992 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -44.604 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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -643.980103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.980103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.163134 (E_RNA) where: Base-Base interactions energy: -485.449 where: short stacking energy: -181.629 Base-Backbone interact. energy: -0.006 local terms energy: -158.708090 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -47.038 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -643.977360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.977360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.016728 (E_RNA) where: Base-Base interactions energy: -486.886 where: short stacking energy: -188.161 Base-Backbone interact. energy: -0.445 local terms energy: -157.732087 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -636.222541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.222541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.403985 (E_RNA) where: Base-Base interactions energy: -479.320 where: short stacking energy: -183.392 Base-Backbone interact. energy: -0.005 local terms energy: -157.079550 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -632.732669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.732669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.036048 (E_RNA) where: Base-Base interactions energy: -472.552 where: short stacking energy: -178.545 Base-Backbone interact. energy: -0.000 local terms energy: -160.483589 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.169 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -628.671648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.671648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.052800 (E_RNA) where: Base-Base interactions energy: -474.435 where: short stacking energy: -186.551 Base-Backbone interact. energy: -0.338 local terms energy: -154.279089 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -52.492 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -628.994569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.994569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.201740 (E_RNA) where: Base-Base interactions energy: -467.320 where: short stacking energy: -179.370 Base-Backbone interact. energy: -0.041 local terms energy: -161.840512 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -49.708 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: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -609.045026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833226 (E_RNA) where: Base-Base interactions energy: -453.802 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.138 local terms energy: -155.893963 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -602.745931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.745931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151091 (E_RNA) where: Base-Base interactions energy: -460.091 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.024 local terms energy: -144.439089 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -601.578085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.578085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000446 (E_RNA) where: Base-Base interactions energy: -449.010 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.000 local terms energy: -152.990169 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -49.112 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: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -579.013282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216535 (E_RNA) where: Base-Base interactions energy: -445.131 where: short stacking energy: -174.779 Base-Backbone interact. energy: -0.086 local terms energy: -133.999952 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -45.682 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: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -649.017921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.017921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.065996 (E_RNA) where: Base-Base interactions energy: -484.827 where: short stacking energy: -184.036 Base-Backbone interact. energy: -0.001 local terms energy: -164.238183 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.268 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -643.370784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.370784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.691677 (E_RNA) where: Base-Base interactions energy: -478.925 where: short stacking energy: -184.908 Base-Backbone interact. energy: -0.001 local terms energy: -164.766508 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.847 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -634.165694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.165694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.329182 (E_RNA) where: Base-Base interactions energy: -468.353 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.000 local terms energy: -165.976302 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.445 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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -629.922316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.922316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.015918 (E_RNA) where: Base-Base interactions energy: -480.559 where: short stacking energy: -185.164 Base-Backbone interact. energy: -0.124 local terms energy: -149.333019 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.073 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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -630.888706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.888706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.499768 (E_RNA) where: Base-Base interactions energy: -476.710 where: short stacking energy: -186.802 Base-Backbone interact. energy: -0.004 local terms energy: -154.785405 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -621.649387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.649387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.928154 (E_RNA) where: Base-Base interactions energy: -470.379 where: short stacking energy: -184.286 Base-Backbone interact. energy: -0.000 local terms energy: -151.549294 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.508 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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -609.757649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.757649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160141 (E_RNA) where: Base-Base interactions energy: -458.852 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.169 local terms energy: -151.138309 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -48.711 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -612.977602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.977602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.447797 (E_RNA) where: Base-Base interactions energy: -463.479 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.245 local terms energy: -149.723869 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -48.539 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -596.621908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082857 (E_RNA) where: Base-Base interactions energy: -461.321 where: short stacking energy: -178.735 Base-Backbone interact. energy: -0.178 local terms energy: -135.583968 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -47.447 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: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -567.119258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.340380 (E_RNA) where: Base-Base interactions energy: -436.747 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.240 local terms energy: -130.353610 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -45.105 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: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -652.429554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.429554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.629956 (E_RNA) where: Base-Base interactions energy: -483.781 where: short stacking energy: -184.852 Base-Backbone interact. energy: -0.002 local terms energy: -168.847259 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.730 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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -651.894199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.894199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.143505 (E_RNA) where: Base-Base interactions energy: -483.927 where: short stacking energy: -185.227 Base-Backbone interact. energy: -0.007 local terms energy: -168.209445 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -633.883761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.883761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.413002 (E_RNA) where: Base-Base interactions energy: -472.464 where: short stacking energy: -178.567 Base-Backbone interact. energy: -0.396 local terms energy: -161.553078 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -625.268510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.268510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.479124 (E_RNA) where: Base-Base interactions energy: -471.694 where: short stacking energy: -180.911 Base-Backbone interact. energy: -0.239 local terms energy: -153.546560 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -47.279 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: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -626.552457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.552457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.763446 (E_RNA) where: Base-Base interactions energy: -466.460 where: short stacking energy: -179.253 Base-Backbone interact. energy: -0.000 local terms energy: -160.303142 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -613.049443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.049443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.289920 (E_RNA) where: Base-Base interactions energy: -464.843 where: short stacking energy: -176.657 Base-Backbone interact. energy: -0.001 local terms energy: -148.446310 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.885 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: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -612.375043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.375043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.648482 (E_RNA) where: Base-Base interactions energy: -456.609 where: short stacking energy: -179.247 Base-Backbone interact. energy: -0.312 local terms energy: -155.726680 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.252 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: 489 Temperature: 1.250000 Total energy: -600.337213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.441789 (E_RNA) where: Base-Base interactions energy: -461.957 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.287 local terms energy: -138.197662 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.631 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: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -598.389923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.513678 (E_RNA) where: Base-Base interactions energy: -460.555 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.017 local terms energy: -137.941745 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -44.133 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -571.214369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638905 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.001 local terms energy: -140.569905 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -43.098 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: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -657.149201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.149201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.481377 (E_RNA) where: Base-Base interactions energy: -495.403 where: short stacking energy: -191.619 Base-Backbone interact. energy: -0.000 local terms energy: -162.078358 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -639.328473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.328473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.552867 (E_RNA) where: Base-Base interactions energy: -471.934 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.080 local terms energy: -167.539512 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -634.765328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.765328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.093149 (E_RNA) where: Base-Base interactions energy: -479.352 where: short stacking energy: -183.444 Base-Backbone interact. energy: -0.001 local terms energy: -155.739930 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.330 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -619.411742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.411742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.562231 (E_RNA) where: Base-Base interactions energy: -458.917 where: short stacking energy: -173.792 Base-Backbone interact. energy: 0.452 local terms energy: -161.096852 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -624.230595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.230595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.443725 (E_RNA) where: Base-Base interactions energy: -470.291 where: short stacking energy: -176.736 Base-Backbone interact. energy: -0.575 local terms energy: -153.577716 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.074 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: 490 Temperature: 1.150000 Total energy: -611.333800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.333800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894698 (E_RNA) where: Base-Base interactions energy: -460.823 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.212 local terms energy: -151.663930 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -598.695892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.695892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.851349 (E_RNA) where: Base-Base interactions energy: -459.538 where: short stacking energy: -179.114 Base-Backbone interact. energy: -0.052 local terms energy: -139.261419 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -45.831 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -609.566544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.566544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994501 (E_RNA) where: Base-Base interactions energy: -460.717 where: short stacking energy: -178.167 Base-Backbone interact. energy: -0.755 local terms energy: -148.522788 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -568.873116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.873116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288782 (E_RNA) where: Base-Base interactions energy: -425.777 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.221 local terms energy: -144.290578 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -584.333221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637919 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.240 local terms energy: -143.473883 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.071 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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -650.242389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.242389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.479260 (E_RNA) where: Base-Base interactions energy: -483.682 where: short stacking energy: -182.861 Base-Backbone interact. energy: -0.000 local terms energy: -166.797329 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -48.720 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: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -637.948998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.948998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.221273 (E_RNA) where: Base-Base interactions energy: -482.090 where: short stacking energy: -182.989 Base-Backbone interact. energy: -0.040 local terms energy: -156.091703 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -643.779445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.779445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.556883 (E_RNA) where: Base-Base interactions energy: -479.732 where: short stacking energy: -182.728 Base-Backbone interact. energy: -0.000 local terms energy: -164.944507 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -623.831693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.831693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.146028 (E_RNA) where: Base-Base interactions energy: -473.611 where: short stacking energy: -178.441 Base-Backbone interact. energy: -0.123 local terms energy: -150.411838 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -621.066066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.066066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.173942 (E_RNA) where: Base-Base interactions energy: -469.149 where: short stacking energy: -178.325 Base-Backbone interact. energy: -0.000 local terms energy: -153.171894 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -618.288183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.288183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.463547 (E_RNA) where: Base-Base interactions energy: -467.463 where: short stacking energy: -179.342 Base-Backbone interact. energy: -0.006 local terms energy: -151.709535 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -612.535777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.535777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.062852 (E_RNA) where: Base-Base interactions energy: -461.384 where: short stacking energy: -178.615 Base-Backbone interact. energy: -0.255 local terms energy: -151.423758 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -608.449583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.449583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.815798 (E_RNA) where: Base-Base interactions energy: -452.924 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.001 local terms energy: -155.890343 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.955 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: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -557.218793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322167 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.587 local terms energy: -126.806397 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -588.781184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.781184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194832 (E_RNA) where: Base-Base interactions energy: -449.613 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.377 local terms energy: -139.205099 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -45.010 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: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -653.663692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.663692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.045086 (E_RNA) where: Base-Base interactions energy: -486.843 where: short stacking energy: -185.949 Base-Backbone interact. energy: -0.001 local terms energy: -167.201448 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -648.321521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.321521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.608197 (E_RNA) where: Base-Base interactions energy: -486.898 where: short stacking energy: -184.480 Base-Backbone interact. energy: -0.003 local terms energy: -161.707977 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.155 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: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -629.437046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.437046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.931195 (E_RNA) where: Base-Base interactions energy: -467.889 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.575 local terms energy: -161.467182 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -48.550 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: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -638.040974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.040974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.304743 (E_RNA) where: Base-Base interactions energy: -475.377 where: short stacking energy: -182.978 Base-Backbone interact. energy: -0.001 local terms energy: -162.926774 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.104 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: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -619.818908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.818908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.157531 (E_RNA) where: Base-Base interactions energy: -467.165 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.351 local terms energy: -153.475145 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -615.795910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.795910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.079876 (E_RNA) where: Base-Base interactions energy: -461.332 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.001 local terms energy: -154.747018 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.918 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -614.424748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.424748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.501551 (E_RNA) where: Base-Base interactions energy: -453.774 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.023 local terms energy: -160.704699 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -48.543 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: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -599.764049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289974 (E_RNA) where: Base-Base interactions energy: -456.558 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.000 local terms energy: -143.732197 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -601.297581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.297581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630588 (E_RNA) where: Base-Base interactions energy: -457.120 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.001 local terms energy: -144.509644 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -563.959222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154957 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.007 local terms energy: -133.313333 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -41.497 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: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -653.048929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.048929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.165709 (E_RNA) where: Base-Base interactions energy: -494.580 where: short stacking energy: -187.792 Base-Backbone interact. energy: -0.213 local terms energy: -158.372534 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -645.668017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.668017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.913528 (E_RNA) where: Base-Base interactions energy: -482.880 where: short stacking energy: -183.527 Base-Backbone interact. energy: -0.002 local terms energy: -163.031652 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -637.683643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.683643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.022827 (E_RNA) where: Base-Base interactions energy: -480.095 where: short stacking energy: -185.520 Base-Backbone interact. energy: -0.000 local terms energy: -157.927449 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -638.907603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.907603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.652069 (E_RNA) where: Base-Base interactions energy: -476.053 where: short stacking energy: -186.383 Base-Backbone interact. energy: -0.445 local terms energy: -163.154007 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -51.347 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: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -624.120134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.120134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.306365 (E_RNA) where: Base-Base interactions energy: -472.457 where: short stacking energy: -176.430 Base-Backbone interact. energy: -0.280 local terms energy: -151.569209 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -628.829893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.829893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.108074 (E_RNA) where: Base-Base interactions energy: -468.402 where: short stacking energy: -181.542 Base-Backbone interact. energy: -0.082 local terms energy: -160.623742 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -50.506 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: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -633.136545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.136545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.518962 (E_RNA) where: Base-Base interactions energy: -475.907 where: short stacking energy: -182.980 Base-Backbone interact. energy: -0.156 local terms energy: -157.455611 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -50.916 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: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -605.159460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.159460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546374 (E_RNA) where: Base-Base interactions energy: -465.517 where: short stacking energy: -182.017 Base-Backbone interact. energy: -0.437 local terms energy: -139.593053 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -48.299 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: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -588.906955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.326212 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.634 local terms energy: -142.207931 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -46.402 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: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -571.822284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310803 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.241 local terms energy: -145.846807 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -46.652 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -651.535384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.535384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.649973 (E_RNA) where: Base-Base interactions energy: -486.900 where: short stacking energy: -187.282 Base-Backbone interact. energy: -0.165 local terms energy: -164.584532 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.742 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -639.638530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.638530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.781014 (E_RNA) where: Base-Base interactions energy: -471.567 where: short stacking energy: -179.686 Base-Backbone interact. energy: -0.412 local terms energy: -167.801122 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -641.952544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.952544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.256462 (E_RNA) where: Base-Base interactions energy: -479.794 where: short stacking energy: -186.495 Base-Backbone interact. energy: -0.041 local terms energy: -162.421362 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.920 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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -623.807754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.807754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.054676 (E_RNA) where: Base-Base interactions energy: -472.110 where: short stacking energy: -180.940 Base-Backbone interact. energy: -0.299 local terms energy: -151.645514 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -49.084 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: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -624.728817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.728817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.949957 (E_RNA) where: Base-Base interactions energy: -471.642 where: short stacking energy: -183.748 Base-Backbone interact. energy: -0.004 local terms energy: -153.304155 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -618.036631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.036631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.508389 (E_RNA) where: Base-Base interactions energy: -471.562 where: short stacking energy: -181.072 Base-Backbone interact. energy: -0.004 local terms energy: -146.942528 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -610.483907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.483907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.008509 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.280 local terms energy: -161.881536 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -614.102177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.102177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.563909 (E_RNA) where: Base-Base interactions energy: -469.577 where: short stacking energy: -182.110 Base-Backbone interact. energy: -0.243 local terms energy: -144.744550 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.807 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: 494 Temperature: 1.300000 Total energy: -582.702918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866825 (E_RNA) where: Base-Base interactions energy: -436.161 where: short stacking energy: -169.195 Base-Backbone interact. energy: -1.323 local terms energy: -146.382308 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -540.405586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.405586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.273287 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.053 local terms energy: -121.920453 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -38.704 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: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -650.726495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.726495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.908665 (E_RNA) where: Base-Base interactions energy: -491.782 where: short stacking energy: -189.659 Base-Backbone interact. energy: -0.001 local terms energy: -159.125590 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.033 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: 495 Temperature: 0.950000 Total energy: -639.991340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.991340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.072453 (E_RNA) where: Base-Base interactions energy: -474.323 where: short stacking energy: -178.321 Base-Backbone interact. energy: -0.001 local terms energy: -165.748853 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.251 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: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -636.808405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.808405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.962615 (E_RNA) where: Base-Base interactions energy: -483.019 where: short stacking energy: -183.965 Base-Backbone interact. energy: -0.158 local terms energy: -153.785233 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.697 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -630.816190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.816190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.209932 (E_RNA) where: Base-Base interactions energy: -479.066 where: short stacking energy: -180.512 Base-Backbone interact. energy: -0.315 local terms energy: -151.828804 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -625.329895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.329895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.555489 (E_RNA) where: Base-Base interactions energy: -463.433 where: short stacking energy: -178.575 Base-Backbone interact. energy: -0.238 local terms energy: -161.884513 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -49.255 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: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -613.179436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.179436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.437777 (E_RNA) where: Base-Base interactions energy: -465.350 where: short stacking energy: -182.114 Base-Backbone interact. energy: -0.176 local terms energy: -147.911734 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -46.167 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -612.649504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.649504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.941026 (E_RNA) where: Base-Base interactions energy: -460.277 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.283 local terms energy: -152.380467 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.554 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -580.506159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710198 (E_RNA) where: Base-Base interactions energy: -449.647 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.008 local terms energy: -131.054896 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -45.761 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: 495 Temperature: 1.300000 Total energy: -603.032966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.032966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.294987 (E_RNA) where: Base-Base interactions energy: -468.728 where: short stacking energy: -182.834 Base-Backbone interact. energy: -0.003 local terms energy: -134.563858 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -49.387 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: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -555.593003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.593003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.217399 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.003 local terms energy: -142.814274 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -652.558709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.558709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.798255 (E_RNA) where: Base-Base interactions energy: -484.356 where: short stacking energy: -185.456 Base-Backbone interact. energy: -0.000 local terms energy: -168.442252 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -643.077309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.077309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.101891 (E_RNA) where: Base-Base interactions energy: -479.929 where: short stacking energy: -182.161 Base-Backbone interact. energy: -0.292 local terms energy: -162.880618 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.493 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: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -639.151892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.151892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.460147 (E_RNA) where: Base-Base interactions energy: -472.200 where: short stacking energy: -177.915 Base-Backbone interact. energy: -0.002 local terms energy: -167.258532 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.224 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: 496 Temperature: 1.050000 Total energy: -631.722281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.722281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.107542 (E_RNA) where: Base-Base interactions energy: -470.323 where: short stacking energy: -181.605 Base-Backbone interact. energy: -0.001 local terms energy: -161.783744 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -630.387975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.387975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.560028 (E_RNA) where: Base-Base interactions energy: -477.250 where: short stacking energy: -180.143 Base-Backbone interact. energy: -0.000 local terms energy: -153.309605 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.438 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: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -625.961543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.961543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.011449 (E_RNA) where: Base-Base interactions energy: -472.301 where: short stacking energy: -178.776 Base-Backbone interact. energy: -0.002 local terms energy: -153.708315 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -47.335 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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -616.673477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.673477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.871520 (E_RNA) where: Base-Base interactions energy: -459.494 where: short stacking energy: -176.581 Base-Backbone interact. energy: -0.007 local terms energy: -157.370369 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -51.632 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: 496 Temperature: 1.250000 Total energy: -571.257708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.257708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246283 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.476 local terms energy: -141.166690 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -573.069646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.069646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555883 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -139.794631 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -583.575627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.575627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774869 (E_RNA) where: Base-Base interactions energy: -449.170 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.130 local terms energy: -134.475359 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -48.474 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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -661.358957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.358957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.463798 (E_RNA) where: Base-Base interactions energy: -486.916 where: short stacking energy: -185.448 Base-Backbone interact. energy: -0.006 local terms energy: -174.541789 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.647 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: 497 Temperature: 0.950000 Total energy: -640.994768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.994768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.193200 (E_RNA) where: Base-Base interactions energy: -482.966 where: short stacking energy: -184.345 Base-Backbone interact. energy: -0.002 local terms energy: -158.761758 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -636.354579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.354579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.392658 (E_RNA) where: Base-Base interactions energy: -472.731 where: short stacking energy: -180.473 Base-Backbone interact. energy: -0.290 local terms energy: -163.371786 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -641.704003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.704003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.813703 (E_RNA) where: Base-Base interactions energy: -471.740 where: short stacking energy: -176.518 Base-Backbone interact. energy: -0.290 local terms energy: -169.784223 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.224 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: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -621.242592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.242592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.854904 (E_RNA) where: Base-Base interactions energy: -464.011 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.843547 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -619.643079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.643079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.953199 (E_RNA) where: Base-Base interactions energy: -466.986 where: short stacking energy: -180.000 Base-Backbone interact. energy: -0.001 local terms energy: -152.965330 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -601.625010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.221348 (E_RNA) where: Base-Base interactions energy: -459.103 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.003 local terms energy: -143.554457 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -583.058867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230395 (E_RNA) where: Base-Base interactions energy: -450.798 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.001 local terms energy: -132.431022 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -552.298743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541706 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.079 local terms energy: -141.965407 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -575.450282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584158 (E_RNA) where: Base-Base interactions energy: -455.210 where: short stacking energy: -179.154 Base-Backbone interact. energy: -0.241 local terms energy: -121.133458 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -649.947089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.947089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.419877 (E_RNA) where: Base-Base interactions energy: -480.259 where: short stacking energy: -182.575 Base-Backbone interact. energy: -0.002 local terms energy: -170.158975 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -644.915062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.915062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.004093 (E_RNA) where: Base-Base interactions energy: -477.588 where: short stacking energy: -182.784 Base-Backbone interact. energy: -0.012 local terms energy: -167.717168 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -639.420258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.420258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.501403 (E_RNA) where: Base-Base interactions energy: -477.358 where: short stacking energy: -183.181 Base-Backbone interact. energy: -0.001 local terms energy: -162.142637 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -50.734 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: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -631.753637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.753637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.129923 (E_RNA) where: Base-Base interactions energy: -475.136 where: short stacking energy: -178.808 Base-Backbone interact. energy: -0.217 local terms energy: -156.777103 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.906 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: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -629.099445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.099445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.191713 (E_RNA) where: Base-Base interactions energy: -472.917 where: short stacking energy: -182.235 Base-Backbone interact. energy: -0.260 local terms energy: -156.015074 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -620.631800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.631800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.150050 (E_RNA) where: Base-Base interactions energy: -475.067 where: short stacking energy: -182.508 Base-Backbone interact. energy: -0.001 local terms energy: -146.503522 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -618.772422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.772422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.878192 (E_RNA) where: Base-Base interactions energy: -463.052 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.003 local terms energy: -155.846060 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -586.900175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.377592 (E_RNA) where: Base-Base interactions energy: -457.970 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.058 local terms energy: -129.349613 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -47.906 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: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -603.284344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.284344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.806279 (E_RNA) where: Base-Base interactions energy: -457.484 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.529 local terms energy: -145.793063 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -536.866612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.866612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.177204 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.314 local terms energy: -125.373141 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -655.531381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.531381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.797865 (E_RNA) where: Base-Base interactions energy: -488.819 where: short stacking energy: -183.803 Base-Backbone interact. energy: -0.003 local terms energy: -166.976066 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -52.499 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: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -642.483213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.483213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.690087 (E_RNA) where: Base-Base interactions energy: -474.650 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.001 local terms energy: -168.039410 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -636.157710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.157710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.431322 (E_RNA) where: Base-Base interactions energy: -474.808 where: short stacking energy: -181.674 Base-Backbone interact. energy: -0.075 local terms energy: -161.548150 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -636.573253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.573253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.772316 (E_RNA) where: Base-Base interactions energy: -479.233 where: short stacking energy: -184.372 Base-Backbone interact. energy: -0.042 local terms energy: -157.497395 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -625.768778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.768778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.880492 (E_RNA) where: Base-Base interactions energy: -478.107 where: short stacking energy: -183.727 Base-Backbone interact. energy: -0.289 local terms energy: -147.484708 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -48.492 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: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -614.410865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.410865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.088582 (E_RNA) where: Base-Base interactions energy: -459.461 where: short stacking energy: -179.635 Base-Backbone interact. energy: -0.216 local terms energy: -155.804871 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -614.242388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.242388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.412709 (E_RNA) where: Base-Base interactions energy: -463.275 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.003 local terms energy: -151.134894 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -601.592651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.085288 (E_RNA) where: Base-Base interactions energy: -461.572 where: short stacking energy: -178.457 Base-Backbone interact. energy: -0.490 local terms energy: -140.023073 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -585.027358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484654 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.059 local terms energy: -138.410753 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -47.105 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: 499 Temperature: 1.350000 Total energy: -535.541630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.541630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.556317 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.126 local terms energy: -124.905198 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -650.124909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.124909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.498161 (E_RNA) where: Base-Base interactions energy: -485.039 where: short stacking energy: -185.997 Base-Backbone interact. energy: -0.001 local terms energy: -165.458226 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.611 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: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -646.468946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.468946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.638790 (E_RNA) where: Base-Base interactions energy: -484.806 where: short stacking energy: -183.927 Base-Backbone interact. energy: -0.732 local terms energy: -161.100996 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.445 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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -640.747736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.747736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.820678 (E_RNA) where: Base-Base interactions energy: -477.116 where: short stacking energy: -182.975 Base-Backbone interact. energy: -0.014 local terms energy: -163.690860 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.830 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: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -627.331230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.331230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.726650 (E_RNA) where: Base-Base interactions energy: -472.800 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.445 local terms energy: -154.705875 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -623.603327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.603327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.781298 (E_RNA) where: Base-Base interactions energy: -473.984 where: short stacking energy: -182.647 Base-Backbone interact. energy: -0.001 local terms energy: -149.796044 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -616.458060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.458060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.690088 (E_RNA) where: Base-Base interactions energy: -468.691 where: short stacking energy: -178.201 Base-Backbone interact. energy: 0.168 local terms energy: -148.166622 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -46.925 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: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -596.423307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886967 (E_RNA) where: Base-Base interactions energy: -457.735 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.041 local terms energy: -139.110586 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -608.119263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.565927 (E_RNA) where: Base-Base interactions energy: -459.331 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.480 local terms energy: -148.755280 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -50.054 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: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -579.418091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.418091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983563 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.023 local terms energy: -133.338956 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -44.988 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: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -535.156936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.049710 (E_RNA) where: Base-Base interactions energy: -404.144 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.053 local terms energy: -136.969473 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -657.667394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.667394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.857932 (E_RNA) where: Base-Base interactions energy: -494.776 where: short stacking energy: -191.218 Base-Backbone interact. energy: -0.000 local terms energy: -163.081764 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -654.020305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.020305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.275788 (E_RNA) where: Base-Base interactions energy: -494.044 where: short stacking energy: -188.454 Base-Backbone interact. energy: -0.238 local terms energy: -159.993542 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -639.381584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.381584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.821150 (E_RNA) where: Base-Base interactions energy: -481.554 where: short stacking energy: -184.947 Base-Backbone interact. energy: -0.044 local terms energy: -158.223402 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -52.047 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: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -627.377432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.377432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.857851 (E_RNA) where: Base-Base interactions energy: -468.246 where: short stacking energy: -182.575 Base-Backbone interact. energy: -0.324 local terms energy: -159.301512 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -638.143925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.143925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.561656 (E_RNA) where: Base-Base interactions energy: -480.822 where: short stacking energy: -183.684 Base-Backbone interact. energy: -0.001 local terms energy: -157.954326 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -609.131411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.131411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.715915 (E_RNA) where: Base-Base interactions energy: -458.010 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.127 local terms energy: -151.578535 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -609.781146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.930719 (E_RNA) where: Base-Base interactions energy: -466.835 where: short stacking energy: -177.146 Base-Backbone interact. energy: -0.054 local terms energy: -143.041520 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -49.892 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: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -590.949783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551640 (E_RNA) where: Base-Base interactions energy: -455.107 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.165 local terms energy: -136.279236 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -594.679645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010028 (E_RNA) where: Base-Base interactions energy: -454.198 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.047 local terms energy: -140.765098 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -46.816 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -548.003559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.003559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634558 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.007 local terms energy: -134.806393 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -38.612 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13818300 moves confirmed later: 14016727 all moves confirmed: 27835027 percent of confirmed moves: 3.479378 current total energy: -611.005286 recalc. total energy: -611.005286 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13095593 moves confirmed later: 13292281 all moves confirmed: 26387874 percent of confirmed moves: 3.298484 current total energy: -603.766134 recalc. total energy: -603.766134 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13797242 moves confirmed later: 13995246 all moves confirmed: 27792488 percent of confirmed moves: 3.474061 current total energy: -591.029952 recalc. total energy: -591.029952 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 12954641 moves confirmed later: 13131773 all moves confirmed: 26086414 percent of confirmed moves: 3.260802 current total energy: -572.396263 recalc. total energy: -572.396263 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13300394 moves confirmed later: 13495616 all moves confirmed: 26796010 percent of confirmed moves: 3.349501 current total energy: -585.573218 recalc. total energy: -585.573218 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 12984586 moves confirmed later: 13172692 all moves confirmed: 26157278 percent of confirmed moves: 3.269660 current total energy: -550.474613 recalc. total energy: -550.474613 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 12873303 moves confirmed later: 13052164 all moves confirmed: 25925467 percent of confirmed moves: 3.240683 current total energy: -578.189466 recalc. total energy: -578.189466 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 12883137 moves confirmed later: 13066366 all moves confirmed: 25949503 percent of confirmed moves: 3.243688 current total energy: -551.250371 recalc. total energy: -551.250371 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 12980473 moves confirmed later: 13162242 all moves confirmed: 26142715 percent of confirmed moves: 3.267839 current total energy: -581.492476 recalc. total energy: -581.492476 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13250219 moves confirmed later: 13434325 all moves confirmed: 26684544 percent of confirmed moves: 3.335568 current total energy: -506.472237 recalc. total energy: -506.472237 out arg RESULTS//1/ID_460-2dcf845b_01 Time of doing 8000000 iterations: 6754.783 seconds